[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate

C19H18ClNO4 — CID 46819830

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H18ClNO4/c1-13(21-19(24)15-5-3-2-4-6-15)11-18(23)25-12-17(22)14-7-9-16(20)10-8-14/h2-10,13H,11-12H2,1H3,(H,21,24)
InChIKeyOQKHUNIYEYQQGT-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.27
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate

[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate (PubChem CID 46819830) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate
PubChem CID46819830
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate
SMILESCC(CC(=O)OCC(=O)c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H18ClNO4/c1-13(21-19(24)15-5-3-2-4-6-15)11-18(23)25-12-17(22)14-7-9-16(20)10-8-14/h2-10,13H,11-12H2,1H3,(H,21,24)
InChIKeyOQKHUNIYEYQQGT-UHFFFAOYSA-N
XLogP3.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxopropyl 3-benzamidobutanoate
CID 46819800
methyl 3-benzamidobutanoate
CID 10857046
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
heptyl 3-[(4-chlorobenzoyl)amino]butanoate
CID 70157583
3,3,3-trichloropropyl 3-benzamidobutanoate
CID 54402612
2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate
CID 46819617
N-(4-amino-4-oxobutan-2-yl)benzamide
CID 47112685
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate
CID 55403327
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819689
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 55307356

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate (CID 46819830) is [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate is CC(CC(=O)OCC(=O)c1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate?
The InChIKey is OQKHUNIYEYQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-13(21-19(24)15-5-3-2-4-6-15)11-18(23)25-12-17(22)14-7-9-16(20)10-8-14/h2-10,13H,11-12H2,1H3,(H,21,24).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate has a molecular weight of 359.81 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate is sourced from PubChem (CID 46819830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).