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

C24H23Cl2NO4 — CID 17059428

IUPAC4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2C)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-3-30-22-12-17(13-27-21-9-6-18(24(28)29)10-15(21)2)11-20(26)23(22)31-14-16-4-7-19(25)8-5-16/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyFALSJMHHJSKQLC-UHFFFAOYSA-N
MW460.36 g/mol
LogP6.59
Rot. Bonds9

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

4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid (PubChem CID 17059428) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
PubChem CID17059428
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Name4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2C)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-3-30-22-12-17(13-27-21-9-6-18(24(28)29)10-15(21)2)11-20(26)23(22)31-14-16-4-7-19(25)8-5-16/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyFALSJMHHJSKQLC-UHFFFAOYSA-N
XLogP6.59
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid with MolForge

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Related Compounds

3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059427
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059288
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17295331
4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720800
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid (CID 17059428) is 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid is CCOc1cc(CNc2ccc(C(=O)O)cc2C)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is FALSJMHHJSKQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-3-30-22-12-17(13-27-21-9-6-18(24(28)29)10-15(21)2)11-20(26)23(22)31-14-16-4-7-19(25)8-5-16/h4-12,27H,3,13-14H2,1-2H3,(H,28,29).
What are the key properties of 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid?
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid has a molecular weight of 460.36 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17059428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).