4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid

C24H22Cl2FNO4 — CID 66540522

IUPAC4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2C)c(Cl)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C24H22Cl2FNO4/c1-3-31-22-9-17(12-28-21-7-5-15(24(29)30)8-14(21)2)20(26)11-23(22)32-13-16-4-6-18(27)10-19(16)25/h4-11,28H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyCMNMWHSJJNUNOI-UHFFFAOYSA-N
MW478.35 g/mol
LogP6.73
Rot. Bonds9

About 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid

4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid (PubChem CID 66540522) has the molecular formula C24H22Cl2FNO4 and a molecular weight of 478.35 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
PubChem CID66540522
Molecular FormulaC24H22Cl2FNO4
Molecular Weight478.35 g/mol
Exact Mass477.09
IUPAC Name4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2C)c(Cl)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C24H22Cl2FNO4/c1-3-31-22-9-17(12-28-21-7-5-15(24(29)30)8-14(21)2)20(26)11-23(22)32-13-16-4-6-18(27)10-19(16)25/h4-11,28H,3,12-13H2,1-2H3,(H,29,30)
InChIKeyCMNMWHSJJNUNOI-UHFFFAOYSA-N
XLogP6.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic 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

4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058448
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540484
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059337
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66531122
1-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
CID 66531708
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 66531623

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid (CID 66540522) is 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid is CCOc1cc(CNc2ccc(C(=O)O)cc2C)c(Cl)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is CMNMWHSJJNUNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FNO4/c1-3-31-22-9-17(12-28-21-7-5-15(24(29)30)8-14(21)2)20(26)11-23(22)32-13-16-4-6-18(27)10-19(16)25/h4-11,28H,3,12-13H2,1-2H3,(H,29,30).
What are the key properties of 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid?
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid has a molecular weight of 478.35 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 66540522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).