3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid

C33H42O4 — CID 154106554

IUPAC3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C33H42O4/c1-3-5-7-9-10-12-24-37-29-18-13-26(14-19-29)31-22-17-28(33(34)35)25-32(31)27-15-20-30(21-16-27)36-23-11-8-6-4-2/h13-22,25H,3-12,23-24H2,1-2H3,(H,34,35)
InChIKeyWSSMFUPCFVVPEI-UHFFFAOYSA-N
MW502.70 g/mol
LogP9.42
Rot. Bonds17

About 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid

3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid (PubChem CID 154106554) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid.

Molecular Properties

Compound Name3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
PubChem CID154106554
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C33H42O4/c1-3-5-7-9-10-12-24-37-29-18-13-26(14-19-29)31-22-17-28(33(34)35)25-32(31)27-15-20-30(21-16-27)36-23-11-8-6-4-2/h13-22,25H,3-12,23-24H2,1-2H3,(H,34,35)
InChIKeyWSSMFUPCFVVPEI-UHFFFAOYSA-N
XLogP9.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid
CID 18646103
4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid
CID 70366354
ethane;4-octoxybenzoic acid
CID 144740890
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid?
The IUPAC name of 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid (CID 154106554) is 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid.
What is the SMILES notation for 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid?
The canonical SMILES for 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid is CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid?
The InChIKey is WSSMFUPCFVVPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O4/c1-3-5-7-9-10-12-24-37-29-18-13-26(14-19-29)31-22-17-28(33(34)35)25-32(31)27-15-20-30(21-16-27)36-23-11-8-6-4-2/h13-22,25H,3-12,23-24H2,1-2H3,(H,34,35).
What are the key properties of 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid?
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid has a molecular weight of 502.70 g/mol, XLogP of 9.42, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid is sourced from PubChem (CID 154106554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).