3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid

C24H24ClNO5 — CID 66540182

IUPAC3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(OC)c(OCc2ccccc2C)cc1Cl
InChIInChI=1S/C24H24ClNO5/c1-15-6-4-5-7-17(15)14-31-23-12-19(25)18(11-22(23)30-3)13-26-20-10-16(24(27)28)8-9-21(20)29-2/h4-12,26H,13-14H2,1-3H3,(H,27,28)
InChIKeyLFEGIMDVTMRUOM-UHFFFAOYSA-N
MW441.91 g/mol
LogP5.55
Rot. Bonds9

About 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid

3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 66540182) has the molecular formula C24H24ClNO5 and a molecular weight of 441.91 g/mol. Its IUPAC name is 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
PubChem CID66540182
Molecular FormulaC24H24ClNO5
Molecular Weight441.91 g/mol
Exact Mass441.13
IUPAC Name3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(OC)c(OCc2ccccc2C)cc1Cl
InChIInChI=1S/C24H24ClNO5/c1-15-6-4-5-7-17(15)14-31-23-12-19(25)18(11-22(23)30-3)13-26-20-10-16(24(27)28)8-9-21(20)29-2/h4-12,26H,13-14H2,1-3H3,(H,27,28)
InChIKeyLFEGIMDVTMRUOM-UHFFFAOYSA-N
XLogP5.55
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66540433
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66530272
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66540148
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 17059187
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid (CID 66540182) is 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1cc(OC)c(OCc2ccccc2C)cc1Cl.
What is the InChIKey of 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is LFEGIMDVTMRUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO5/c1-15-6-4-5-7-17(15)14-31-23-12-19(25)18(11-22(23)30-3)13-26-20-10-16(24(27)28)8-9-21(20)29-2/h4-12,26H,13-14H2,1-3H3,(H,27,28).
What are the key properties of 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 441.91 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 66540182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).