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

C24H24O4 — CID 139749495

IUPAC5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1cc(C(CC(C)c2ccccc2)c2ccccc2)cc(C(=O)O)c1O
InChIInChI=1S/C24H24O4/c1-16(17-9-5-3-6-10-17)13-20(18-11-7-4-8-12-18)19-14-21(24(26)27)23(25)22(15-19)28-2/h3-12,14-16,20,25H,13H2,1-2H3,(H,26,27)
InChIKeyVIBIPRBPGXCLDD-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.42
Rot. Bonds7

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

5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid (PubChem CID 139749495) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is 5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
PubChem CID139749495
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1cc(C(CC(C)c2ccccc2)c2ccccc2)cc(C(=O)O)c1O
InChIInChI=1S/C24H24O4/c1-16(17-9-5-3-6-10-17)13-20(18-11-7-4-8-12-18)19-14-21(24(26)27)23(25)22(15-19)28-2/h3-12,14-16,20,25H,13H2,1-2H3,(H,26,27)
InChIKeyVIBIPRBPGXCLDD-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

5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid
CID 139749478
3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
CID 139749496
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
CID 139749479
2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid
CID 117348574
5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid
CID 117356941
3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
CID 139749469
5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid
CID 151214725
5-amino-2-hydroxy-3-methoxybenzoic acid
CID 50883012
2-hydroxy-3-methoxy-N-(1-phenylethyl)benzamide
CID 43176488
1-(4-chloro-3-methoxyphenyl)-3-phenylbutan-1-ol
CID 79700071
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid?
The IUPAC name of 5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid (CID 139749495) is 5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid.
What is the SMILES notation for 5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid?
The canonical SMILES for 5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid is COc1cc(C(CC(C)c2ccccc2)c2ccccc2)cc(C(=O)O)c1O.
What is the InChIKey of 5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid?
The InChIKey is VIBIPRBPGXCLDD-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)19-14-21(24(26)27)23(25)22(15-19)28-2/h3-12,14-16,20,25H,13H2,1-2H3,(H,26,27).
What are the key properties of 5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid?
5-(1,3-diphenylbutyl)-2-hydroxy-3-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 5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 139749495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).