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

C23H21Cl2NO4 — CID 66540453

IUPAC2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C23H21Cl2NO4/c1-14-5-3-4-6-15(14)13-30-22-11-19(24)16(9-21(22)29-2)12-26-17-7-8-18(23(27)28)20(25)10-17/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyMSMZHTSLPRPWNF-UHFFFAOYSA-N
MW446.33 g/mol
LogP6.20
Rot. Bonds8

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

2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 66540453) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID66540453
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C23H21Cl2NO4/c1-14-5-3-4-6-15(14)13-30-22-11-19(24)16(9-21(22)29-2)12-26-17-7-8-18(23(27)28)20(25)10-17/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyMSMZHTSLPRPWNF-UHFFFAOYSA-N
XLogP6.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
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
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66540229
2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66530272
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66540148
N-[4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]phenyl]acetamide
CID 66540513

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid (CID 66540453) is 2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid is COc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Cl)cc1OCc1ccccc1C.
What is the InChIKey of 2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is MSMZHTSLPRPWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-14-5-3-4-6-15(14)13-30-22-11-19(24)16(9-21(22)29-2)12-26-17-7-8-18(23(27)28)20(25)10-17/h3-11,26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid?
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid has a molecular weight of 446.33 g/mol, XLogP of 6.20, 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-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 66540453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).