(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate

C16H14ClNO3 — CID 171824056

IUPAC(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
SMILESO=CCc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO3/c17-14-5-1-13(2-6-14)11-21-16(20)18-15-7-3-12(4-8-15)9-10-19/h1-8,10H,9,11H2,(H,18,20)
InChIKeyHGHPLIYAYZDQDG-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.83
Rot. Bonds5

About (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate

(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate (PubChem CID 171824056) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
PubChem CID171824056
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
SMILESO=CCc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClNO3/c17-14-5-1-13(2-6-14)11-21-16(20)18-15-7-3-12(4-8-15)9-10-19/h1-8,10H,9,11H2,(H,18,20)
InChIKeyHGHPLIYAYZDQDG-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide
CID 163342725
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163
(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate
CID 171824303
(4-chlorophenyl)methyl N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]carbamate
CID 171824737
(4-chlorophenyl)methyl N-[4-(pyridin-2-ylmethyl)phenyl]carbamate
CID 171824793
(4-chlorophenyl)methyl N-[4-(pyridin-3-ylmethyl)phenyl]carbamate
CID 171824215
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
[4-[[4-(methylamino)phenyl]methoxycarbonylamino]phenyl]methyl formate
CID 130458380
(4-chlorophenyl)methyl N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)phenyl]carbamate
CID 22620315
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
(4-chlorophenyl)methyl N-[4-[2-(4-fluoropiperidin-1-yl)-2-oxoethyl]phenyl]carbamate
CID 171824820
(4-chlorophenyl)methyl N-[4-[[(2-methylpyrimidine-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824141

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate (CID 171824056) is (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate is O=CCc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate?
The InChIKey is HGHPLIYAYZDQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-14-5-1-13(2-6-14)11-21-16(20)18-15-7-3-12(4-8-15)9-10-19/h1-8,10H,9,11H2,(H,18,20).
What are the key properties of (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate has a molecular weight of 303.75 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate is sourced from PubChem (CID 171824056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).