2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate

C16H11ClNO2- — CID 170842788

IUPAC2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate
SMILESCCc1ccc(C(=O)[O-])c(-c2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C16H12ClNO2/c1-2-10-3-6-13(16(19)20)14(7-10)11-4-5-12(9-18)15(17)8-11/h3-8H,2H2,1H3,(H,19,20)/p-1
InChIKeyGXSPAYXNOUDTBL-UHFFFAOYSA-M
MW284.72 g/mol
LogP2.80
Rot. Bonds3

About 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate

2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate (PubChem CID 170842788) has the molecular formula C16H11ClNO2- and a molecular weight of 284.72 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate
PubChem CID170842788
Molecular FormulaC16H11ClNO2-
Molecular Weight284.72 g/mol
Exact Mass284.05
IUPAC Name2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate
SMILESCCc1ccc(C(=O)[O-])c(-c2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C16H12ClNO2/c1-2-10-3-6-13(16(19)20)14(7-10)11-4-5-12(9-18)15(17)8-11/h3-8H,2H2,1H3,(H,19,20)/p-1
InChIKeyGXSPAYXNOUDTBL-UHFFFAOYSA-M
XLogP2.80
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate (CID 170842788) is 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate is CCc1ccc(C(=O)[O-])c(-c2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate?
The InChIKey is GXSPAYXNOUDTBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12ClNO2/c1-2-10-3-6-13(16(19)20)14(7-10)11-4-5-12(9-18)15(17)8-11/h3-8H,2H2,1H3,(H,19,20)/p-1.
What are the key properties of 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate?
2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate has a molecular weight of 284.72 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-4-ethylbenzoate is sourced from PubChem (CID 170842788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).