[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate

C22H16ClNO2 — CID 57465007

IUPAC[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
SMILESN#CCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C22H16ClNO2/c23-20-14-8-7-13-19(20)22(26-21(25)15-16-24,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14H,15H2
InChIKeyNOOXECJLWUWEDB-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.09
Rot. Bonds5

About [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate

[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate (PubChem CID 57465007) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate.

Molecular Properties

Compound Name[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
PubChem CID57465007
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
SMILESN#CCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C22H16ClNO2/c23-20-14-8-7-13-19(20)22(26-21(25)15-16-24,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14H,15H2
InChIKeyNOOXECJLWUWEDB-UHFFFAOYSA-N
XLogP5.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate?
The IUPAC name of [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate (CID 57465007) is [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate.
What is the SMILES notation for [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate?
The canonical SMILES for [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate is N#CCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate?
The InChIKey is NOOXECJLWUWEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2/c23-20-14-8-7-13-19(20)22(26-21(25)15-16-24,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14H,15H2.
What are the key properties of [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate?
[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate has a molecular weight of 361.83 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate is sourced from PubChem (CID 57465007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).