(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate

C17H14ClNO3 — CID 8799991

IUPAC(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/c1-2-21-16-9-13(11-19)5-8-15(16)22-17(20)10-12-3-6-14(18)7-4-12/h3-9H,2,10H2,1H3
InChIKeyHPNREDBDMNAEHK-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.76
Rot. Bonds5

About (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate

(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate (PubChem CID 8799991) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
PubChem CID8799991
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate
SMILESCCOc1cc(C#N)ccc1OC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/c1-2-21-16-9-13(11-19)5-8-15(16)22-17(20)10-12-3-6-14(18)7-4-12/h3-9H,2,10H2,1H3
InChIKeyHPNREDBDMNAEHK-UHFFFAOYSA-N
XLogP3.76
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyano-2-ethoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8799809
(4-cyano-2-ethoxyphenyl) 2-(2,6-dichlorophenyl)acetate
CID 8800013
(4-cyano-2-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 8800017
(4-cyano-2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 8799792
(4-cyano-2-ethoxyphenyl) 5-bromofuran-2-carboxylate
CID 47098625
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(difluoromethoxy)phenyl]acetate
CID 33181839
(4-cyano-2-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8799982
(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
CID 18288010
(4-cyano-2-ethoxyphenyl) 2-(4-phenylmethoxyphenoxy)acetate
CID 8800134
(2-chloro-4-cyanophenyl) 3-(4-chlorophenyl)propanoate
CID 16575045
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
5-cyano-2-ethoxybenzoic acid
CID 51712745

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate (CID 8799991) is (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate is CCOc1cc(C#N)ccc1OC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate?
The InChIKey is HPNREDBDMNAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-2-21-16-9-13(11-19)5-8-15(16)22-17(20)10-12-3-6-14(18)7-4-12/h3-9H,2,10H2,1H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate?
(4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate has a molecular weight of 315.76 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 8799991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).