2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid

C19H20ClNO4 — CID 4684660

IUPAC2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)CC(NCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H20ClNO4/c1-2-25-16-9-5-14(6-10-16)18(22)11-17(19(23)24)21-12-13-3-7-15(20)8-4-13/h3-10,17,21H,2,11-12H2,1H3,(H,23,24)
InChIKeyGVOKZGXPOGZLJY-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.55
Rot. Bonds9

About 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid

2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid (PubChem CID 4684660) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
PubChem CID4684660
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)CC(NCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C19H20ClNO4/c1-2-25-16-9-5-14(6-10-16)18(22)11-17(19(23)24)21-12-13-3-7-15(20)8-4-13/h3-10,17,21H,2,11-12H2,1H3,(H,23,24)
InChIKeyGVOKZGXPOGZLJY-UHFFFAOYSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
(2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid
CID 683129
(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 981622
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7104142
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 720517
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 27660429
4-(4-chlorophenyl)-2-[3-(diethylamino)propylamino]-4-oxobutanoic acid
CID 4020703
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid (CID 4684660) is 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid is CCOc1ccc(C(=O)CC(NCc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The InChIKey is GVOKZGXPOGZLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-2-25-16-9-5-14(6-10-16)18(22)11-17(19(23)24)21-12-13-3-7-15(20)8-4-13/h3-10,17,21H,2,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid has a molecular weight of 361.83 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 4684660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).