(E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide

C25H18N4O3 — CID 55799287

IUPAC(E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide
SMILESN#Cc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C25H18N4O3/c26-15-19-6-2-1-5-17(19)11-14-23(30)27-20-12-9-18(10-13-20)25(32)29-16-24(31)28-21-7-3-4-8-22(21)29/h1-14H,16H2,(H,27,30)(H,28,31)/b14-11+
InChIKeyLMXCLPHLIBRJSB-SDNWHVSQSA-N
MW422.44 g/mol
LogP3.81
Rot. Bonds4

About (E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide

(E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 55799287) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is (E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide
PubChem CID55799287
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name(E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide
SMILESN#Cc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C25H18N4O3/c26-15-19-6-2-1-5-17(19)11-14-23(30)27-20-12-9-18(10-13-20)25(32)29-16-24(31)28-21-7-3-4-8-22(21)29/h1-14H,16H2,(H,27,30)(H,28,31)/b14-11+
InChIKeyLMXCLPHLIBRJSB-SDNWHVSQSA-N
XLogP3.81
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide (CID 55799287) is (E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide is N#Cc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of (E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is LMXCLPHLIBRJSB-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H18N4O3/c26-15-19-6-2-1-5-17(19)11-14-23(30)27-20-12-9-18(10-13-20)25(32)29-16-24(31)28-21-7-3-4-8-22(21)29/h1-14H,16H2,(H,27,30)(H,28,31)/b14-11+.
What are the key properties of (E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide?
(E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 422.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyanophenyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55799287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).