4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid

C18H18ClNO4 — CID 23819736

IUPAC4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccccc1CC(CC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C18H18ClNO4/c1-24-16-5-3-2-4-12(16)10-13(18(22)23)11-17(21)20-15-8-6-14(19)7-9-15/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyILJNQYZCSSDNRF-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.62
Rot. Bonds7

About 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid

4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid (PubChem CID 23819736) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
PubChem CID23819736
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1ccccc1CC(CC(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C18H18ClNO4/c1-24-16-5-3-2-4-12(16)10-13(18(22)23)11-17(21)20-15-8-6-14(19)7-9-15/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyILJNQYZCSSDNRF-UHFFFAOYSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
2-(4-chlorophenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240973
4-hydroxy-2-[(2-methoxyphenyl)methyl]butanoic acid
CID 79419076
(2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 97259493
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
N-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151204
2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533136
3-(2-methoxyphenyl)-N-phenylpropanamide
CID 7732837
2-(aminomethyl)-3-(2-methoxyphenyl)-N-methylpropanamide
CID 62096110
(2R)-2-[(4-acetylpiperazin-1-yl)methyl]-4-(4-chloroanilino)-4-oxobutanoic acid
CID 95389358
2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 3874172
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid (CID 23819736) is 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid is COc1ccccc1CC(CC(=O)Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is ILJNQYZCSSDNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-24-16-5-3-2-4-12(16)10-13(18(22)23)11-17(21)20-15-8-6-14(19)7-9-15/h2-9,13H,10-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid?
4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 347.80 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 23819736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).