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

C22H18Cl3NO4 — CID 66539639

IUPAC2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl3NO4/c1-29-20-8-14(11-26-16-6-7-17(22(27)28)19(25)9-16)18(24)10-21(20)30-12-13-2-4-15(23)5-3-13/h2-10,26H,11-12H2,1H3,(H,27,28)
InChIKeyIHFXNEATDHHREN-UHFFFAOYSA-N
MW466.75 g/mol
LogP6.54
Rot. Bonds8

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

2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid (PubChem CID 66539639) has the molecular formula C22H18Cl3NO4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
PubChem CID66539639
Molecular FormulaC22H18Cl3NO4
Molecular Weight466.75 g/mol
Exact Mass465.03
IUPAC Name2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl3NO4/c1-29-20-8-14(11-26-16-6-7-17(22(27)28)19(25)9-16)18(24)10-21(20)30-12-13-2-4-15(23)5-3-13/h2-10,26H,11-12H2,1H3,(H,27,28)
InChIKeyIHFXNEATDHHREN-UHFFFAOYSA-N
XLogP6.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058983
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
N-[4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66539785
3-chloro-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 66540125
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine
CID 66529232

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid (CID 66539639) is 2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid is COc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid?
The InChIKey is IHFXNEATDHHREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3NO4/c1-29-20-8-14(11-26-16-6-7-17(22(27)28)19(25)9-16)18(24)10-21(20)30-12-13-2-4-15(23)5-3-13/h2-10,26H,11-12H2,1H3,(H,27,28).
What are the key properties of 2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid?
2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid has a molecular weight of 466.75 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid is sourced from PubChem (CID 66539639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).