[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate

C16H10ClNO3 — CID 4576345

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H10ClNO3/c17-14-7-5-12(6-8-14)15(19)10-21-16(20)13-3-1-11(9-18)2-4-13/h1-8H,10H2
InChIKeyDPWRPCOWFUERDS-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.25
Rot. Bonds4

About [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 4576345) has the molecular formula C16H10ClNO3 and a molecular weight of 299.71 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
PubChem CID4576345
Molecular FormulaC16H10ClNO3
Molecular Weight299.71 g/mol
Exact Mass299.03
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H10ClNO3/c17-14-7-5-12(6-8-14)15(19)10-21-16(20)13-3-1-11(9-18)2-4-13/h1-8H,10H2
InChIKeyDPWRPCOWFUERDS-UHFFFAOYSA-N
XLogP3.25
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
CID 65126529
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 8666868
cyanomethyl 4-cyanobenzoate
CID 147259846
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 2592336
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate
CID 8018292
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate (CID 4576345) is [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is DPWRPCOWFUERDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3/c17-14-7-5-12(6-8-14)15(19)10-21-16(20)13-3-1-11(9-18)2-4-13/h1-8H,10H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 299.71 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 4576345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).