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

C23H22ClNO4 — CID 17059764

IUPAC2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)ccc1OCc1ccccc1C
InChIInChI=1S/C23H22ClNO4/c1-15-5-3-4-6-17(15)14-29-21-10-7-16(11-22(21)28-2)13-25-18-8-9-19(23(26)27)20(24)12-18/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyZACWCLTYQZSVBD-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.55
Rot. Bonds8

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

2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid (PubChem CID 17059764) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
PubChem CID17059764
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)ccc1OCc1ccccc1C
InChIInChI=1S/C23H22ClNO4/c1-15-5-3-4-6-17(15)14-29-21-10-7-16(11-22(21)28-2)13-25-18-8-9-19(23(26)27)20(24)12-18/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyZACWCLTYQZSVBD-UHFFFAOYSA-N
XLogP5.55
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229
2-chloro-4-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66539639
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058983
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539102

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid (CID 17059764) is 2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid is COc1cc(CNc2ccc(C(=O)O)c(Cl)c2)ccc1OCc1ccccc1C.
What is the InChIKey of 2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid?
The InChIKey is ZACWCLTYQZSVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-15-5-3-4-6-17(15)14-29-21-10-7-16(11-22(21)28-2)13-25-18-8-9-19(23(26)27)20(24)12-18/h3-12,25H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid?
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid has a molecular weight of 411.89 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 17059764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).