5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid

C31H30O4 — CID 139749478

IUPAC5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(Cc2cc(C(CC(C)c3ccccc3)c3ccccc3)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C31H30O4/c1-21(23-9-5-3-6-10-23)17-28(24-11-7-4-8-12-24)25-19-26(30(32)29(20-25)31(33)34)18-22-13-15-27(35-2)16-14-22/h3-16,19-21,28,32H,17-18H2,1-2H3,(H,33,34)
InChIKeyCKYHHYSVCYBUBH-UHFFFAOYSA-N
MW466.58 g/mol
LogP7.02
Rot. Bonds9

About 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid

5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid (PubChem CID 139749478) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid
PubChem CID139749478
Molecular FormulaC31H30O4
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid
SMILESCOc1ccc(Cc2cc(C(CC(C)c3ccccc3)c3ccccc3)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C31H30O4/c1-21(23-9-5-3-6-10-23)17-28(24-11-7-4-8-12-24)25-19-26(30(32)29(20-25)31(33)34)18-22-13-15-27(35-2)16-14-22/h3-16,19-21,28,32H,17-18H2,1-2H3,(H,33,34)
InChIKeyCKYHHYSVCYBUBH-UHFFFAOYSA-N
XLogP7.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
CID 139749495
3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
CID 139749496
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid
CID 139751253
5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
CID 139749479
3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
CID 139749469
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid
CID 19889320
1-methoxy-4-[(2R)-2-phenylpropyl]benzene
CID 69111235
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-(4-methoxyphenyl)-N-(2-methyl-1-phenylpropyl)acetamide
CID 2964250

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid?
The IUPAC name of 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid (CID 139749478) is 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid?
The canonical SMILES for 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid is COc1ccc(Cc2cc(C(CC(C)c3ccccc3)c3ccccc3)cc(C(=O)O)c2O)cc1.
What is the InChIKey of 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid?
The InChIKey is CKYHHYSVCYBUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4/c1-21(23-9-5-3-6-10-23)17-28(24-11-7-4-8-12-24)25-19-26(30(32)29(20-25)31(33)34)18-22-13-15-27(35-2)16-14-22/h3-16,19-21,28,32H,17-18H2,1-2H3,(H,33,34).
What are the key properties of 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid?
5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid has a molecular weight of 466.58 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 139749478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).