4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid

C36H48O4 — CID 67789630

IUPAC4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
SMILESCCCCCCCCCOc1ccc(-c2cc(OCCCCCCCC)ccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H48O4/c1-3-5-7-9-11-13-14-26-39-32-22-20-30(21-23-32)35-28-33(40-27-15-12-10-8-6-4-2)24-25-34(35)29-16-18-31(19-17-29)36(37)38/h16-25,28H,3-15,26-27H2,1-2H3,(H,37,38)
InChIKeyBWAKSZVRPMUWHM-UHFFFAOYSA-N
MW544.78 g/mol
LogP10.59
Rot. Bonds20

About 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid

4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid (PubChem CID 67789630) has the molecular formula C36H48O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
PubChem CID67789630
Molecular FormulaC36H48O4
Molecular Weight544.78 g/mol
Exact Mass544.36
IUPAC Name4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
SMILESCCCCCCCCCOc1ccc(-c2cc(OCCCCCCCC)ccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H48O4/c1-3-5-7-9-11-13-14-26-39-32-22-20-30(21-23-32)35-28-33(40-27-15-12-10-8-6-4-2)24-25-34(35)29-16-18-31(19-17-29)36(37)38/h16-25,28H,3-15,26-27H2,1-2H3,(H,37,38)
InChIKeyBWAKSZVRPMUWHM-UHFFFAOYSA-N
XLogP10.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(4-nonoxyphenyl)-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

3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
ethane;4-octoxybenzoic acid
CID 144740890
4-[2-(4-hexoxyphenyl)-4-(2-methylbutyl)phenyl]benzoic acid
CID 70366354
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid
CID 18646103
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid?
The IUPAC name of 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid (CID 67789630) is 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid?
The canonical SMILES for 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid is CCCCCCCCCOc1ccc(-c2cc(OCCCCCCCC)ccc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid?
The InChIKey is BWAKSZVRPMUWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O4/c1-3-5-7-9-11-13-14-26-39-32-22-20-30(21-23-32)35-28-33(40-27-15-12-10-8-6-4-2)24-25-34(35)29-16-18-31(19-17-29)36(37)38/h16-25,28H,3-15,26-27H2,1-2H3,(H,37,38).
What are the key properties of 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid?
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid has a molecular weight of 544.78 g/mol, XLogP of 10.59, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid is sourced from PubChem (CID 67789630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).