3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C117H144O21 — CID 161159564

IUPAC3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CC)cc3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccccc3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO
InChIInChI=1S/C40H50O7.C39H48O7.C38H46O7/c1-7-30-12-14-32(15-13-30)33-16-17-37(29(6)22-33)36-23-34(10-8-19-46-39(43)27(2)3)38(45-21-18-31(25-41)26-42)35(24-36)11-9-20-47-40(44)28(4)5;1-26(2)38(42)45-18-7-9-33-22-35(36-16-15-32(21-29(36)6)31-13-11-28(5)12-14-31)23-34(10-8-19-46-39(43)27(3)4)37(33)44-20-17-30(24-40)25-41;1-26(2)37(41)44-18-9-13-32-22-34(35-16-15-31(21-28(35)5)30-11-7-6-8-12-30)23-33(14-10-19-45-38(42)27(3)4)36(32)43-20-17-29(24-39)25-40/h12-17,22-24,31,41-42H,2,4,7-11,18-21,25-26H2,1,3,5-6H3;11-16,21-23,30,40-41H,1,3,7-10,17-20,24-25H2,2,4-6H3;6-8,11-12,15-16,21-23,29,39-40H,1,3,9-10,13-14,17-20,24-25H2,2,4-5H3
InChIKeyUPTAVBUGFPYQBM-UHFFFAOYSA-N
MW1886.42 g/mol
LogP21.28
Rot. Bonds55

About 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 161159564) has the molecular formula C117H144O21 and a molecular weight of 1886.42 g/mol. Its IUPAC name is 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
PubChem CID161159564
Molecular FormulaC117H144O21
Molecular Weight1886.42 g/mol
Exact Mass1885.02
IUPAC Name3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CC)cc3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccccc3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO
InChIInChI=1S/C40H50O7.C39H48O7.C38H46O7/c1-7-30-12-14-32(15-13-30)33-16-17-37(29(6)22-33)36-23-34(10-8-19-46-39(43)27(2)3)38(45-21-18-31(25-41)26-42)35(24-36)11-9-20-47-40(44)28(4)5;1-26(2)38(42)45-18-7-9-33-22-35(36-16-15-32(21-29(36)6)31-13-11-28(5)12-14-31)23-34(10-8-19-46-39(43)27(3)4)37(33)44-20-17-30(24-40)25-41;1-26(2)37(41)44-18-9-13-32-22-34(35-16-15-31(21-28(35)5)30-11-7-6-8-12-30)23-33(14-10-19-45-38(42)27(3)4)36(32)43-20-17-29(24-39)25-40/h12-17,22-24,31,41-42H,2,4,7-11,18-21,25-26H2,1,3,5-6H3;11-16,21-23,30,40-41H,1,3,7-10,17-20,24-25H2,2,4-6H3;6-8,11-12,15-16,21-23,29,39-40H,1,3,9-10,13-14,17-20,24-25H2,2,4-5H3
InChIKeyUPTAVBUGFPYQBM-UHFFFAOYSA-N
XLogP21.28
TPSA306.87 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds55
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001886.42
LogP ≤ 521.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate with MolForge

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Related Compounds

3-[4-[3-ethyl-4-[4-[4-hydroxy-3-(hydroxymethyl)butoxy]-3,5-bis[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 118360634
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[3-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 167602681
3-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-(3-propanoyloxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 139377890
3-[5-[2-ethyl-4-(4-methylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138719767
3-[5-[3-ethyl-4-[4-(4-methylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138720120
3-[5-[4-[4-(4-butylphenyl)-3-ethylphenyl]-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[3-ethyl-4-(4-ethylphenyl)phenyl]phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[3-ethyl-4-(4-propylphenyl)phenyl]phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 162198121
3-[5-[4-(4-butylphenyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-(4-ethylphenyl)phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-(4-methylphenyl)phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-(4-propylphenyl)phenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 160705240
3-[2-(hydroxymethyl)-5-[2-methyl-4-(4-pentylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193297
3-[5-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139383979
2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 145122174
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735422
3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 145006977

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 161159564) is 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(CC)cc3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO.C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccccc3)cc2C)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO.
What is the InChIKey of 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is UPTAVBUGFPYQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O7.C39H48O7.C38H46O7/c1-7-30-12-14-32(15-13-30)33-16-17-37(29(6)22-33)36-23-34(10-8-19-46-39(43)27(2)3)38(45-21-18-31(25-41)26-42)35(24-36)11-9-20-47-40(44)28(4)5;1-26(2)38(42)45-18-7-9-33-22-35(36-16-15-32(21-29(36)6)31-13-11-28(5)12-14-31)23-34(10-8-19-46-39(43)27(3)4)37(33)44-20-17-30(24-40)25-41;1-26(2)37(41)44-18-9-13-32-22-34(35-16-15-31(21-28(35)5)30-11-7-6-8-12-30)23-33(14-10-19-45-38(42)27(3)4)36(32)43-20-17-29(24-39)25-40/h12-17,22-24,31,41-42H,2,4,7-11,18-21,25-26H2,1,3,5-6H3;11-16,21-23,30,40-41H,1,3,7-10,17-20,24-25H2,2,4-6H3;6-8,11-12,15-16,21-23,29,39-40H,1,3,9-10,13-14,17-20,24-25H2,2,4-5H3.
What are the key properties of 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?
3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 1886.42 g/mol, XLogP of 21.28, 55 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 161159564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).