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

C23H22ClNO4 — CID 17059044

IUPAC4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2C)ccc1OCc1ccccc1Cl
InChIInChI=1S/C23H22ClNO4/c1-15-11-17(23(26)27)8-9-20(15)25-13-16-7-10-21(22(12-16)28-2)29-14-18-5-3-4-6-19(18)24/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyKZFVOJVTEGPSFG-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.55
Rot. Bonds8

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

4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid (PubChem CID 17059044) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
PubChem CID17059044
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2C)ccc1OCc1ccccc1Cl
InChIInChI=1S/C23H22ClNO4/c1-15-11-17(23(26)27)8-9-20(15)25-13-16-7-10-21(22(12-16)28-2)29-14-18-5-3-4-6-19(18)24/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyKZFVOJVTEGPSFG-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

4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059033
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736031
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 4716490
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058448
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid (CID 17059044) is 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid is COc1cc(CNc2ccc(C(=O)O)cc2C)ccc1OCc1ccccc1Cl.
What is the InChIKey of 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is KZFVOJVTEGPSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-15-11-17(23(26)27)8-9-20(15)25-13-16-7-10-21(22(12-16)28-2)29-14-18-5-3-4-6-19(18)24/h3-12,25H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-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 4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17059044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).