(E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide

C17H13ClN2O2 — CID 26664640

IUPAC(E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C17H13ClN2O2/c1-22-15-4-2-3-12(9-15)5-8-17(21)20-14-7-6-13(11-19)16(18)10-14/h2-10H,1H3,(H,20,21)/b8-5+
InChIKeyZLKPWFHAEPHIRP-VMPITWQZSA-N
MW312.76 g/mol
LogP3.87
Rot. Bonds4

About (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 26664640) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID26664640
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name(E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C17H13ClN2O2/c1-22-15-4-2-3-12(9-15)5-8-17(21)20-14-7-6-13(11-19)16(18)10-14/h2-10H,1H3,(H,20,21)/b8-5+
InChIKeyZLKPWFHAEPHIRP-VMPITWQZSA-N
XLogP3.87
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide (CID 26664640) is (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is ZLKPWFHAEPHIRP-VMPITWQZSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-22-15-4-2-3-12(9-15)5-8-17(21)20-14-7-6-13(11-19)16(18)10-14/h2-10H,1H3,(H,20,21)/b8-5+.
What are the key properties of (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 312.76 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-cyanophenyl)-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26664640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).