2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid

C21H16Cl3NO3 — CID 17059025

IUPAC2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1Cl
InChIInChI=1S/C21H16Cl3NO3/c22-15-4-3-14(19(23)9-15)12-28-17-6-1-13(2-7-17)11-25-16-5-8-18(21(26)27)20(24)10-16/h1-10,25H,11-12H2,(H,26,27)
InChIKeyWOVQUSXCSSZSRZ-UHFFFAOYSA-N
MW436.72 g/mol
LogP6.54
Rot. Bonds7

About 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid

2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 17059025) has the molecular formula C21H16Cl3NO3 and a molecular weight of 436.72 g/mol. Its IUPAC name is 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID17059025
Molecular FormulaC21H16Cl3NO3
Molecular Weight436.72 g/mol
Exact Mass435.02
IUPAC Name2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1Cl
InChIInChI=1S/C21H16Cl3NO3/c22-15-4-3-14(19(23)9-15)12-28-17-6-1-13(2-7-17)11-25-16-5-8-18(21(26)27)20(24)10-16/h1-10,25H,11-12H2,(H,26,27)
InChIKeyWOVQUSXCSSZSRZ-UHFFFAOYSA-N
XLogP6.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539319
2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058983
2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66539639
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126119576
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
CID 135241315
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 166334551

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid (CID 17059025) is 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is WOVQUSXCSSZSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3NO3/c22-15-4-3-14(19(23)9-15)12-28-17-6-1-13(2-7-17)11-25-16-5-8-18(21(26)27)20(24)10-16/h1-10,25H,11-12H2,(H,26,27).
What are the key properties of 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid has a molecular weight of 436.72 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 17059025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).