4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid

C38H35ClO2 — CID 68559988

IUPAC4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(C(Cc2ccc(C(=O)O)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C38H35ClO2/c1-25-23-34(39)21-22-35(25)29-13-15-31(16-14-29)36(24-26-5-7-32(8-6-26)37(40)41)30-11-9-27(10-12-30)28-17-19-33(20-18-28)38(2,3)4/h5-23,36H,24H2,1-4H3,(H,40,41)
InChIKeyKVJWZQDLEGLRKC-UHFFFAOYSA-N
MW559.15 g/mol
LogP10.35
Rot. Bonds7

About 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid

4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid (PubChem CID 68559988) has the molecular formula C38H35ClO2 and a molecular weight of 559.15 g/mol. Its IUPAC name is 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid
PubChem CID68559988
Molecular FormulaC38H35ClO2
Molecular Weight559.15 g/mol
Exact Mass558.23
IUPAC Name4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(C(Cc2ccc(C(=O)O)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C38H35ClO2/c1-25-23-34(39)21-22-35(25)29-13-15-31(16-14-29)36(24-26-5-7-32(8-6-26)37(40)41)30-11-9-27(10-12-30)28-17-19-33(20-18-28)38(2,3)4/h5-23,36H,24H2,1-4H3,(H,40,41)
InChIKeyKVJWZQDLEGLRKC-UHFFFAOYSA-N
XLogP10.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.15
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]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-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoic acid
CID 67490623
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
2-[2-(4-tert-butylphenyl)-5-chlorophenyl]acetic acid
CID 11558530
tert-butyl 4-[(2R)-2-(4-bromophenyl)-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoate
CID 126481315
4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid
CID 139324201
(2R)-3-(4-butanoylphenyl)-2-[4-(4-tert-butylphenyl)phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide
CID 161130998
4-chloro-2-methyl-1-(4-propan-2-ylphenyl)benzene
CID 71243768
4-[4-(4-chloro-2-methylphenyl)phenyl]butanoic acid
CID 21437966
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
3-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]-1-oxopropane-1-sulfinic acid
CID 139324189
2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene
CID 91007643

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid (CID 68559988) is 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid is Cc1cc(Cl)ccc1-c1ccc(C(Cc2ccc(C(=O)O)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid?
The InChIKey is KVJWZQDLEGLRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClO2/c1-25-23-34(39)21-22-35(25)29-13-15-31(16-14-29)36(24-26-5-7-32(8-6-26)37(40)41)30-11-9-27(10-12-30)28-17-19-33(20-18-28)38(2,3)4/h5-23,36H,24H2,1-4H3,(H,40,41).
What are the key properties of 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid?
4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid has a molecular weight of 559.15 g/mol, XLogP of 10.35, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chloro-2-methylphenyl)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68559988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).