(2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate

C22H14ClNO3 — CID 2640388

IUPAC(2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate
SMILESN#Cc1ccccc1COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClNO3/c23-18-11-9-15(10-12-18)21(25)19-7-3-4-8-20(19)22(26)27-14-17-6-2-1-5-16(17)13-24/h1-12H,14H2
InChIKeyNHGWTYDSFDCNSA-UHFFFAOYSA-N
MW375.81 g/mol
LogP4.80
Rot. Bonds5

About (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate

(2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate (PubChem CID 2640388) has the molecular formula C22H14ClNO3 and a molecular weight of 375.81 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate
PubChem CID2640388
Molecular FormulaC22H14ClNO3
Molecular Weight375.81 g/mol
Exact Mass375.07
IUPAC Name(2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate
SMILESN#Cc1ccccc1COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClNO3/c23-18-11-9-15(10-12-18)21(25)19-7-3-4-8-20(19)22(26)27-14-17-6-2-1-5-16(17)13-24/h1-12H,14H2
InChIKeyNHGWTYDSFDCNSA-UHFFFAOYSA-N
XLogP4.80
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754
(2,5-dimethylphenyl)methyl 2-(4-chlorobenzoyl)benzoate
CID 7891565
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7520296
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
(2-cyanophenyl)methyl carbamate
CID 66644204
(2-methylphenyl)methyl 2-(4-methylbenzoyl)benzoate
CID 7718093
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorobenzoyl)benzoate
CID 7812387
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
(3-methyl-1,2-oxazol-5-yl)methyl 2-(4-chlorobenzoyl)benzoate
CID 18098467

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate (CID 2640388) is (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate is N#Cc1ccccc1COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate?
The InChIKey is NHGWTYDSFDCNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO3/c23-18-11-9-15(10-12-18)21(25)19-7-3-4-8-20(19)22(26)27-14-17-6-2-1-5-16(17)13-24/h1-12H,14H2.
What are the key properties of (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate?
(2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate has a molecular weight of 375.81 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 2640388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).