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

C24H23Cl2NO4 — CID 17059427

IUPAC3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-3-30-22-11-17(13-27-21-12-18(24(28)29)7-4-15(21)2)10-20(26)23(22)31-14-16-5-8-19(25)9-6-16/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyZCZQMEYMTBWDGI-UHFFFAOYSA-N
MW460.36 g/mol
LogP6.59
Rot. Bonds9

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

3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid (PubChem CID 17059427) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
PubChem CID17059427
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Name3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO4/c1-3-30-22-11-17(13-27-21-12-18(24(28)29)7-4-15(21)2)10-20(26)23(22)31-14-16-5-8-19(25)9-6-16/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyZCZQMEYMTBWDGI-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 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid with MolForge

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Related Compounds

4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059428
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059209
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
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720800
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid (CID 17059427) is 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid is CCOc1cc(CNc2cc(C(=O)O)ccc2C)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid?
The InChIKey is ZCZQMEYMTBWDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-3-30-22-11-17(13-27-21-12-18(24(28)29)7-4-15(21)2)10-20(26)23(22)31-14-16-5-8-19(25)9-6-16/h4-12,27H,3,13-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid?
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-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 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 17059427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).