5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid

C25H28O3 — CID 139749472

IUPAC5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid
SMILESCC1=CC=CC(C)(C(C)CC(c2ccccc2)c2ccc(O)c(C(=O)O)c2)C1
InChIInChI=1S/C25H28O3/c1-17-8-7-13-25(3,16-17)18(2)14-21(19-9-5-4-6-10-19)20-11-12-23(26)22(15-20)24(27)28/h4-13,15,18,21,26H,14,16H2,1-3H3,(H,27,28)
InChIKeyZOZFNZNAQZZXKE-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.16
Rot. Bonds6

About 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid

5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid (PubChem CID 139749472) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid
PubChem CID139749472
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid
SMILESCC1=CC=CC(C)(C(C)CC(c2ccccc2)c2ccc(O)c(C(=O)O)c2)C1
InChIInChI=1S/C25H28O3/c1-17-8-7-13-25(3,16-17)18(2)14-21(19-9-5-4-6-10-19)20-11-12-23(26)22(15-20)24(27)28/h4-13,15,18,21,26H,14,16H2,1-3H3,(H,27,28)
InChIKeyZOZFNZNAQZZXKE-UHFFFAOYSA-N
XLogP6.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235
5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid
CID 151214725
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2-hydroxy-5-[(1S)-1-hydroxyethyl]benzoic acid
CID 131037950
2-hydroxy-5-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276012
5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
CID 139749479
(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanol
CID 71773988
(R)-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-phenylmethanol
CID 97049928
5-[1-(2,5-dihydroxyphenyl)ethyl]-2-hydroxybenzoic acid
CID 90285728
2-hydroxy-5-[tris(4-propan-2-ylphenyl)methyl]benzoic acid
CID 139751321
5-[bis(2,3-dimethylphenyl)methyl]-2-hydroxybenzoic acid
CID 139751283
5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
CID 139749495

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid (CID 139749472) is 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid is CC1=CC=CC(C)(C(C)CC(c2ccccc2)c2ccc(O)c(C(=O)O)c2)C1.
What is the InChIKey of 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid?
The InChIKey is ZOZFNZNAQZZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-17-8-7-13-25(3,16-17)18(2)14-21(19-9-5-4-6-10-19)20-11-12-23(26)22(15-20)24(27)28/h4-13,15,18,21,26H,14,16H2,1-3H3,(H,27,28).
What are the key properties of 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid?
5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid has a molecular weight of 376.50 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 139749472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).