(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate

C16H11Cl2NO2 — CID 16575045

IUPAC(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
SMILESN#Cc1ccc(OC(=O)CCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H11Cl2NO2/c17-13-5-1-11(2-6-13)4-8-16(20)21-15-7-3-12(10-19)9-14(15)18/h1-3,5-7,9H,4,8H2
InChIKeyYDPHLEHTHNZWMC-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.40
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate

(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate (PubChem CID 16575045) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
PubChem CID16575045
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
SMILESN#Cc1ccc(OC(=O)CCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H11Cl2NO2/c17-13-5-1-11(2-6-13)4-8-16(20)21-15-7-3-12(10-19)9-14(15)18/h1-3,5-7,9H,4,8H2
InChIKeyYDPHLEHTHNZWMC-UHFFFAOYSA-N
XLogP4.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate?
The IUPAC name of (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate (CID 16575045) is (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate is N#Cc1ccc(OC(=O)CCc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate?
The InChIKey is YDPHLEHTHNZWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c17-13-5-1-11(2-6-13)4-8-16(20)21-15-7-3-12(10-19)9-14(15)18/h1-3,5-7,9H,4,8H2.
What are the key properties of (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate?
(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate has a molecular weight of 320.18 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 16575045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).