(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate

C21H13Cl2NO2 — CID 7520296

IUPAC(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2NO2/c22-16-10-9-15(20(23)11-16)13-26-21(25)19-8-4-3-7-18(19)17-6-2-1-5-14(17)12-24/h1-11H,13H2
InChIKeyGDZQUZVNSASLDO-UHFFFAOYSA-N
MW382.25 g/mol
LogP5.89
Rot. Bonds4

About (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate

(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate (PubChem CID 7520296) has the molecular formula C21H13Cl2NO2 and a molecular weight of 382.25 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
PubChem CID7520296
Molecular FormulaC21H13Cl2NO2
Molecular Weight382.25 g/mol
Exact Mass381.03
IUPAC Name(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESN#Cc1ccccc1-c1ccccc1C(=O)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H13Cl2NO2/c22-16-10-9-15(20(23)11-16)13-26-21(25)19-8-4-3-7-18(19)17-6-2-1-5-14(17)12-24/h1-11H,13H2
InChIKeyGDZQUZVNSASLDO-UHFFFAOYSA-N
XLogP5.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.25
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-cyano-2-fluorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 55475194
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522846
(2-cyanophenyl)methyl 2-(4-chlorobenzoyl)benzoate
CID 2640388
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 8701894
(2,4-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2578182
2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate
CID 91720374
(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7522795
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2435297
(2,4-dichlorophenyl)methyl N-(2-chlorobenzoyl)carbamate
CID 2798263
methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 8702041

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate?
The IUPAC name of (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate (CID 7520296) is (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate is N#Cc1ccccc1-c1ccccc1C(=O)OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate?
The InChIKey is GDZQUZVNSASLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO2/c22-16-10-9-15(20(23)11-16)13-26-21(25)19-8-4-3-7-18(19)17-6-2-1-5-14(17)12-24/h1-11H,13H2.
What are the key properties of (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate?
(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate has a molecular weight of 382.25 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7520296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).