[4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

C41H52O6 — CID 153304374

IUPAC[4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc1)COC(=O)C(=C)C(C)(C)O)C(C)O
InChIInChI=1S/C41H52O6/c1-8-10-11-12-31-15-19-35(20-16-31)37-23-24-38(34(9-2)25-37)36-21-17-32(18-22-36)13-14-33(26-46-39(43)28(3)30(5)42)27-47-40(44)29(4)41(6,7)45/h15-25,30,33,42,45H,3-4,8-14,26-27H2,1-2,5-7H3
InChIKeyGLBOKEWPCWPQIW-UHFFFAOYSA-N
MW640.86 g/mol
LogP8.22
Rot. Bonds18

About [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

[4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 153304374) has the molecular formula C41H52O6 and a molecular weight of 640.86 g/mol. Its IUPAC name is [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name[4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
PubChem CID153304374
Molecular FormulaC41H52O6
Molecular Weight640.86 g/mol
Exact Mass640.38
IUPAC Name[4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc1)COC(=O)C(=C)C(C)(C)O)C(C)O
InChIInChI=1S/C41H52O6/c1-8-10-11-12-31-15-19-35(20-16-31)37-23-24-38(34(9-2)25-37)36-21-17-32(18-22-36)13-14-33(26-46-39(43)28(3)30(5)42)27-47-40(44)29(4)41(6,7)45/h15-25,30,33,42,45H,3-4,8-14,26-27H2,1-2,5-7H3
InChIKeyGLBOKEWPCWPQIW-UHFFFAOYSA-N
XLogP8.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304360
[2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]-4-[6-(4-pentylphenyl)naphthalen-2-yl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304272
[4-[3-ethyl-4-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304365
[2-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-3-(3-hydroxy-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147214669
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 146725078
[2-[[2-fluoro-4-(4-pentylphenyl)phenoxy]methyl]-3-(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxypropyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 147778475
1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene
CID 90245042
[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304393
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-5,5-dimethylhexoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 146589223
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246766

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The IUPAC name of [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (CID 153304374) is [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.
What is the SMILES notation for [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The canonical SMILES for [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C(=O)OCC(CCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc1)COC(=O)C(=C)C(C)(C)O)C(C)O.
What is the InChIKey of [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The InChIKey is GLBOKEWPCWPQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O6/c1-8-10-11-12-31-15-19-35(20-16-31)37-23-24-38(34(9-2)25-37)36-21-17-32(18-22-36)13-14-33(26-46-39(43)28(3)30(5)42)27-47-40(44)29(4)41(6,7)45/h15-25,30,33,42,45H,3-4,8-14,26-27H2,1-2,5-7H3.
What are the key properties of [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
[4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 640.86 g/mol, XLogP of 8.22, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 153304374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).