[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

C114H138O21 — CID 158563934

IUPAC[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCC)cc3)cc2C)cc1C.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCCC)cc3)cc2C)cc1C.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCCCC)cc3)cc2C)cc1C
InChIInChI=1S/C39H48O7.C38H46O7.C37H44O7/c1-5-7-8-9-10-11-12-13-16-31-17-21-34(22-18-31)45-38(41)32-20-24-36(30(4)28-32)46-39(42)33-19-23-35(29(3)27-33)43-25-14-15-26-44-37(40)6-2;1-5-7-8-9-10-11-12-15-30-16-20-33(21-17-30)44-37(40)31-19-23-35(29(4)27-31)45-38(41)32-18-22-34(28(3)26-32)42-24-13-14-25-43-36(39)6-2;1-5-7-8-9-10-11-14-29-15-19-32(20-16-29)43-36(39)30-18-22-34(28(4)26-30)44-37(40)31-17-21-33(27(3)25-31)41-23-12-13-24-42-35(38)6-2/h6,17-24,27-28H,2,5,7-16,25-26H2,1,3-4H3;6,16-23,26-27H,2,5,7-15,24-25H2,1,3-4H3;6,15-22,25-26H,2,5,7-14,23-24H2,1,3-4H3
InChIKeyHRFSTPJSUCHRTA-UHFFFAOYSA-N
MW1844.34 g/mol
LogP26.77
Rot. Bonds57

About [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate

[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 158563934) has the molecular formula C114H138O21 and a molecular weight of 1844.34 g/mol. Its IUPAC name is [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID158563934
Molecular FormulaC114H138O21
Molecular Weight1844.34 g/mol
Exact Mass1842.97
IUPAC Name[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCC)cc3)cc2C)cc1C.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCCC)cc3)cc2C)cc1C.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCCCC)cc3)cc2C)cc1C
InChIInChI=1S/C39H48O7.C38H46O7.C37H44O7/c1-5-7-8-9-10-11-12-13-16-31-17-21-34(22-18-31)45-38(41)32-20-24-36(30(4)28-32)46-39(42)33-19-23-35(29(3)27-33)43-25-14-15-26-44-37(40)6-2;1-5-7-8-9-10-11-12-15-30-16-20-33(21-17-30)44-37(40)31-19-23-35(29(4)27-31)45-38(41)32-18-22-34(28(3)26-32)42-24-13-14-25-43-36(39)6-2;1-5-7-8-9-10-11-14-29-15-19-32(20-16-29)43-36(39)30-18-22-34(28(4)26-30)44-37(40)31-17-21-33(27(3)25-31)41-23-12-13-24-42-35(38)6-2/h6,17-24,27-28H,2,5,7-16,25-26H2,1,3-4H3;6,16-23,26-27H,2,5,7-15,24-25H2,1,3-4H3;6,15-22,25-26H,2,5,7-14,23-24H2,1,3-4H3
InChIKeyHRFSTPJSUCHRTA-UHFFFAOYSA-N
XLogP26.77
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds57
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.34
LogP ≤ 526.77
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate with MolForge

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Related Compounds

[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-(4-hexylphenoxy)carbonyl-2-(trifluoromethyl)phenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265998
[3-chloro-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265988
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-(4-heptylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
CID 90266091
[4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutylsulfanyl)benzoate
CID 90265990
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 59609237

Frequently Asked Questions

What is the IUPAC name of [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate (CID 158563934) is [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCC)cc3)cc2C)cc1C.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCCC)cc3)cc2C)cc1C.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CCCCCCCCCC)cc3)cc2C)cc1C.
What is the InChIKey of [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is HRFSTPJSUCHRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O7.C38H46O7.C37H44O7/c1-5-7-8-9-10-11-12-13-16-31-17-21-34(22-18-31)45-38(41)32-20-24-36(30(4)28-32)46-39(42)33-19-23-35(29(3)27-33)43-25-14-15-26-44-37(40)6-2;1-5-7-8-9-10-11-12-15-30-16-20-33(21-17-30)44-37(40)31-19-23-35(29(4)27-31)45-38(41)32-18-22-34(28(3)26-32)42-24-13-14-25-43-36(39)6-2;1-5-7-8-9-10-11-14-29-15-19-32(20-16-29)43-36(39)30-18-22-34(28(4)26-30)44-37(40)31-17-21-33(27(3)25-31)41-23-12-13-24-42-35(38)6-2/h6,17-24,27-28H,2,5,7-16,25-26H2,1,3-4H3;6,16-23,26-27H,2,5,7-15,24-25H2,1,3-4H3;6,15-22,25-26H,2,5,7-14,23-24H2,1,3-4H3.
What are the key properties of [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 1844.34 g/mol, XLogP of 26.77, 57 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 158563934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).