4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid

C21H16Cl3NO3 — CID 17059529

IUPAC4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H16Cl3NO3/c22-16-4-1-13(2-5-16)12-28-20-8-6-17(23)9-15(20)11-25-19-10-14(21(26)27)3-7-18(19)24/h1-10,25H,11-12H2,(H,26,27)
InChIKeyQHVJBBUBDBLDEN-UHFFFAOYSA-N
MW436.72 g/mol
LogP6.54
Rot. Bonds7

About 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid

4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 17059529) has the molecular formula C21H16Cl3NO3 and a molecular weight of 436.72 g/mol. Its IUPAC name is 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID17059529
Molecular FormulaC21H16Cl3NO3
Molecular Weight436.72 g/mol
Exact Mass435.02
IUPAC Name4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H16Cl3NO3/c22-16-4-1-13(2-5-16)12-28-20-8-6-17(23)9-15(20)11-25-19-10-14(21(26)27)3-7-18(19)24/h1-10,25H,11-12H2,(H,26,27)
InChIKeyQHVJBBUBDBLDEN-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

Analyze 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid with MolForge

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Related Compounds

4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059033
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126124035
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059337
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
CID 17058963
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylbutan-2-amine
CID 17210867
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126123799

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid (CID 17059529) is 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid is O=C(O)c1ccc(Cl)c(NCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is QHVJBBUBDBLDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3NO3/c22-16-4-1-13(2-5-16)12-28-20-8-6-17(23)9-15(20)11-25-19-10-14(21(26)27)3-7-18(19)24/h1-10,25H,11-12H2,(H,26,27).
What are the key properties of 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid?
4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)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 4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 17059529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).