3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid

C24H23Cl2NO4 — CID 66542403

IUPAC3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-3-30-22-11-18(13-27-21-10-17(24(28)29)7-4-15(21)2)20(26)12-23(22)31-14-16-5-8-19(25)9-6-16/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyRPRYRKGIPSNAKI-UHFFFAOYSA-N
MW460.36 g/mol
LogP6.59
Rot. Bonds9

About 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid

3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid (PubChem CID 66542403) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
PubChem CID66542403
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Name3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-3-30-22-11-18(13-27-21-10-17(24(28)29)7-4-15(21)2)20(26)12-23(22)31-14-16-5-8-19(25)9-6-16/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyRPRYRKGIPSNAKI-UHFFFAOYSA-N
XLogP6.59
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic 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-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059427
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059209
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66540522
4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059529
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059428
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid (CID 66542403) is 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid is CCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Cl)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid?
The InChIKey is RPRYRKGIPSNAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-3-30-22-11-18(13-27-21-10-17(24(28)29)7-4-15(21)2)20(26)12-23(22)31-14-16-5-8-19(25)9-6-16/h4-12,27H,3,13-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid?
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid has a molecular weight of 460.36 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 66542403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).