4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid

C16H22ClNO4 — CID 82098871

IUPAC4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid
SMILESCCN(CCO)CC(CC(=O)O)C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C16H22ClNO4/c1-3-18(6-7-19)10-13(9-15(20)21)16(22)12-4-5-14(17)11(2)8-12/h4-5,8,13,19H,3,6-7,9-10H2,1-2H3,(H,20,21)
InChIKeyUVCUARJFMCXAJZ-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.24
Rot. Bonds9

About 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid

4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid (PubChem CID 82098871) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid
PubChem CID82098871
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid
SMILESCCN(CCO)CC(CC(=O)O)C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C16H22ClNO4/c1-3-18(6-7-19)10-13(9-15(20)21)16(22)12-4-5-14(17)11(2)8-12/h4-5,8,13,19H,3,6-7,9-10H2,1-2H3,(H,20,21)
InChIKeyUVCUARJFMCXAJZ-UHFFFAOYSA-N
XLogP2.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid (CID 82098871) is 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid is CCN(CCO)CC(CC(=O)O)C(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid?
The InChIKey is UVCUARJFMCXAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-3-18(6-7-19)10-13(9-15(20)21)16(22)12-4-5-14(17)11(2)8-12/h4-5,8,13,19H,3,6-7,9-10H2,1-2H3,(H,20,21).
What are the key properties of 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid?
4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid has a molecular weight of 327.81 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 82098871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).