3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

C22H20ClNO3 — CID 155524951

IUPAC3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO3/c1-15-11-17(13-24-20-4-2-3-18(12-20)22(25)26)7-10-21(15)27-14-16-5-8-19(23)9-6-16/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyQROCKZAFNMVPHV-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.54
Rot. Bonds7

About 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (PubChem CID 155524951) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
PubChem CID155524951
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO3/c1-15-11-17(13-24-20-4-2-3-18(12-20)22(25)26)7-10-21(15)27-14-16-5-8-19(23)9-6-16/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyQROCKZAFNMVPHV-UHFFFAOYSA-N
XLogP5.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]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-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43321816
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3588361
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059288
3-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841476
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126121688
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (CID 155524951) is 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The InChIKey is QROCKZAFNMVPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c1-15-11-17(13-24-20-4-2-3-18(12-20)22(25)26)7-10-21(15)27-14-16-5-8-19(23)9-6-16/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid has a molecular weight of 381.86 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is sourced from PubChem (CID 155524951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).