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

C21H17Cl2NO3 — CID 17058983

IUPAC2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2OCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C21H17Cl2NO3/c22-16-7-5-14(6-8-16)13-27-20-4-2-1-3-15(20)12-24-17-9-10-18(21(25)26)19(23)11-17/h1-11,24H,12-13H2,(H,25,26)
InChIKeyCKUOBQMRQLDSOJ-UHFFFAOYSA-N
MW402.28 g/mol
LogP5.88
Rot. Bonds7

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

2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 17058983) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID17058983
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Name2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2OCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C21H17Cl2NO3/c22-16-7-5-14(6-8-16)13-27-20-4-2-1-3-15(20)12-24-17-9-10-18(21(25)26)19(23)11-17/h1-11,24H,12-13H2,(H,25,26)
InChIKeyCKUOBQMRQLDSOJ-UHFFFAOYSA-N
XLogP5.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid with MolForge

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Related Compounds

2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66539639
2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059025
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
5-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727944
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058497
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid (CID 17058983) is 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccccc2OCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is CKUOBQMRQLDSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c22-16-7-5-14(6-8-16)13-27-20-4-2-1-3-15(20)12-24-17-9-10-18(21(25)26)19(23)11-17/h1-11,24H,12-13H2,(H,25,26).
What are the key properties of 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid has a molecular weight of 402.28 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 17058983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).