3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid

C24H24O4 — CID 139749496

IUPAC3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(O)c(C(CC(C)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H24O4/c1-16(17-9-5-3-6-10-17)13-20(18-11-7-4-8-12-18)21-14-19(28-2)15-22(23(21)25)24(26)27/h3-12,14-16,20,25H,13H2,1-2H3,(H,26,27)
InChIKeyLIHOLRVUFMUXLB-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.42
Rot. Bonds7

About 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid

3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid (PubChem CID 139749496) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
PubChem CID139749496
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(O)c(C(CC(C)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H24O4/c1-16(17-9-5-3-6-10-17)13-20(18-11-7-4-8-12-18)21-14-19(28-2)15-22(23(21)25)24(26)27/h3-12,14-16,20,25H,13H2,1-2H3,(H,26,27)
InChIKeyLIHOLRVUFMUXLB-UHFFFAOYSA-N
XLogP5.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
CID 139749469
5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
CID 139749495
5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid
CID 139749478
5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
CID 139749479
2-hydroxy-3-iodo-5-methoxybenzoic acid
CID 100583382
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid
CID 57306662
3,5-dimethoxy-N-(2-phenylpropyl)benzamide
CID 42890141
(3S)-N-(3,5-dimethoxyphenyl)-3-phenylbutanamide
CID 8005275
3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 150931941
2-(3-hydroxy-2-phenylpropanoyl)-3,5-dimethoxybenzoic acid
CID 70042456

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid?
The IUPAC name of 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid (CID 139749496) is 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid?
The canonical SMILES for 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid is COc1cc(C(=O)O)c(O)c(C(CC(C)c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid?
The InChIKey is LIHOLRVUFMUXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-16(17-9-5-3-6-10-17)13-20(18-11-7-4-8-12-18)21-14-19(28-2)15-22(23(21)25)24(26)27/h3-12,14-16,20,25H,13H2,1-2H3,(H,26,27).
What are the key properties of 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid?
3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid has a molecular weight of 376.45 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid is sourced from PubChem (CID 139749496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).