methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate

C17H16ClNO3 — CID 102020553

IUPACmethyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate
SMILESCOC(=O)NC(CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-17(21)19-15(12-7-9-14(18)10-8-12)11-16(20)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,19,21)
InChIKeyCIXGGSSNSXFCID-UHFFFAOYSA-N
MW317.77 g/mol
LogP4.01
Rot. Bonds5

About methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate

methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate (PubChem CID 102020553) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate
PubChem CID102020553
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namemethyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate
SMILESCOC(=O)NC(CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-17(21)19-15(12-7-9-14(18)10-8-12)11-16(20)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,19,21)
InChIKeyCIXGGSSNSXFCID-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
benzyl N-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
CID 12000243
2,2-dimethyl-N-(3-oxo-1,3-diphenylpropyl)propanamide
CID 11120437

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate?
The IUPAC name of methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate (CID 102020553) is methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate.
What is the SMILES notation for methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate?
The canonical SMILES for methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate is COC(=O)NC(CC(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate?
The InChIKey is CIXGGSSNSXFCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-22-17(21)19-15(12-7-9-14(18)10-8-12)11-16(20)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,19,21).
What are the key properties of methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate?
methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate has a molecular weight of 317.77 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]carbamate is sourced from PubChem (CID 102020553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).