3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid

C23H22ClNO4 — CID 17059795

IUPAC3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C23H22ClNO4/c1-15-19(23(26)27)7-4-8-20(15)25-13-16-9-10-21(22(12-16)28-2)29-14-17-5-3-6-18(24)11-17/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyWLWHYBFOZLFRPW-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.55
Rot. Bonds8

About 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid

3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid (PubChem CID 17059795) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
PubChem CID17059795
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C23H22ClNO4/c1-15-19(23(26)27)7-4-8-20(15)25-13-16-9-10-21(22(12-16)28-2)29-14-17-5-3-6-18(24)11-17/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyWLWHYBFOZLFRPW-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

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Related Compounds

3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
CID 17058241
2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]acetic acid
CID 66527554
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059033
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17293993
3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059391
5-chloro-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylaniline
CID 126121919
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294378
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058270

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid (CID 17059795) is 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid is COc1cc(CNc2cccc(C(=O)O)c2C)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is WLWHYBFOZLFRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-15-19(23(26)27)7-4-8-20(15)25-13-16-9-10-21(22(12-16)28-2)29-14-17-5-3-6-18(24)11-17/h3-12,25H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid?
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic 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 3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17059795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).