[2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate

C19H18ClNO4 — CID 1218287

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2Cl)ccc1C
InChIInChI=1S/C19H18ClNO4/c1-3-18(23)21-16-10-13(9-8-12(16)2)19(24)25-11-17(22)14-6-4-5-7-15(14)20/h4-10H,3,11H2,1-2H3,(H,21,23)
InChIKeySECDJSMBHLPXJB-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.04
Rot. Bonds6

About [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate

[2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate (PubChem CID 1218287) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate
PubChem CID1218287
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2Cl)ccc1C
InChIInChI=1S/C19H18ClNO4/c1-3-18(23)21-16-10-13(9-8-12(16)2)19(24)25-11-17(22)14-6-4-5-7-15(14)20/h4-10H,3,11H2,1-2H3,(H,21,23)
InChIKeySECDJSMBHLPXJB-UHFFFAOYSA-N
XLogP4.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl ethyl 1-chloro-5-(((5,6dihydro-2-methyl-1,4-oxathiin-3-YL)carbonyl)amino)benzoate
CID 1385
Methyl 3-[(2-chlorobenzoyl)carbamoylamino]benzoate
CID 2806346
[2-Oxo-2-(4-phenylphenyl)ethyl] 4-(3-chloro-4-methylanilino)-4-oxobutanoate
CID 1730869
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
2-(2-Chlorophenyl)-2-oxoethyl 3-(acetylamino)benzoate
CID 902717
2-(4-Methylphenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate
CID 955509
4-{[4-Chloro-3-(ethoxycarbonyl)phenyl]amino}-4-oxo-2-butenoic acid
CID 2177557
2-(4-Methylphenyl)-2-oxoethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216566
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973
Hexadecyl 3-[3-t-butyl-3-oxopropanamido]-4-chlorobenzoate
CID 15508756
Benzoic acid, 4-chloro-3-[(4,4-dimethyl-1,3-dioxopentyl)amino]-, dodecyl ester
CID 59874260
2-(4-Methylphenyl)-2-oxoethyl 3-(acetylamino)-4-methylbenzoate
CID 887497

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate (CID 1218287) is [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate is CCC(=O)Nc1cc(C(=O)OCC(=O)c2ccccc2Cl)ccc1C.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate?
The InChIKey is SECDJSMBHLPXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-3-18(23)21-16-10-13(9-8-12(16)2)19(24)25-11-17(22)14-6-4-5-7-15(14)20/h4-10H,3,11H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate has a molecular weight of 359.81 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 4-methyl-3-(propanoylamino)benzoate is sourced from PubChem (CID 1218287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).