(2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate

C20H16ClNO3 — CID 70548901

IUPAC(2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(CC=C)cc2Cl)cc1C#N
InChIInChI=1S/C20H16ClNO3/c1-3-5-14-6-8-19(17(21)11-14)25-20(23)15-7-9-18(24-10-4-2)16(12-15)13-22/h3-4,6-9,11-12H,1-2,5,10H2
InChIKeyKNLZKWHBYLVVRN-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.72
Rot. Bonds7

About (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate

(2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate (PubChem CID 70548901) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name(2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
PubChem CID70548901
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name(2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(CC=C)cc2Cl)cc1C#N
InChIInChI=1S/C20H16ClNO3/c1-3-5-14-6-8-19(17(21)11-14)25-20(23)15-7-9-18(24-10-4-2)16(12-15)13-22/h3-4,6-9,11-12H,1-2,5,10H2
InChIKeyKNLZKWHBYLVVRN-UHFFFAOYSA-N
XLogP4.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate 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

(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
CID 70581046
(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate
CID 70574828
(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
CID 70599863
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
(2-hydroxyphenyl) 4-prop-2-enylbenzoate
CID 67917162
(2-chloro-4-prop-2-enoylphenyl) benzoate
CID 58732628
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
(2-methoxy-4-prop-2-enylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60540747
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
4-(3-cyano-4-prop-2-enoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 175843958
[tert-butyl(dimethyl)silyl] 2-(3-chloro-4-prop-2-enoxyphenyl)acetate
CID 6429910
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate?
The IUPAC name of (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate (CID 70548901) is (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate.
What is the SMILES notation for (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate?
The canonical SMILES for (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc(CC=C)cc2Cl)cc1C#N.
What is the InChIKey of (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate?
The InChIKey is KNLZKWHBYLVVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-3-5-14-6-8-19(17(21)11-14)25-20(23)15-7-9-18(24-10-4-2)16(12-15)13-22/h3-4,6-9,11-12H,1-2,5,10H2.
What are the key properties of (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate?
(2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate has a molecular weight of 353.81 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate is sourced from PubChem (CID 70548901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).