(E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one

C18H13FN2O — CID 71589084

IUPAC(E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2nc1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H13FN2O/c1-12-18(21-16-5-3-2-4-15(16)20-12)17(22)11-8-13-6-9-14(19)10-7-13/h2-11H,1H3/b11-8+
InChIKeyFBAZKEZPCPCQGO-DHZHZOJOSA-N
MW292.31 g/mol
LogP3.97
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one (PubChem CID 71589084) has the molecular formula C18H13FN2O and a molecular weight of 292.31 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one
PubChem CID71589084
Molecular FormulaC18H13FN2O
Molecular Weight292.31 g/mol
Exact Mass292.10
IUPAC Name(E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2nc1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H13FN2O/c1-12-18(21-16-5-3-2-4-15(16)20-12)17(22)11-8-13-6-9-14(19)10-7-13/h2-11H,1H3/b11-8+
InChIKeyFBAZKEZPCPCQGO-DHZHZOJOSA-N
XLogP3.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
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)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one (CID 71589084) is (E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one is Cc1nc2ccccc2nc1C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one?
The InChIKey is FBAZKEZPCPCQGO-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H13FN2O/c1-12-18(21-16-5-3-2-4-15(16)20-12)17(22)11-8-13-6-9-14(19)10-7-13/h2-11H,1H3/b11-8+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one has a molecular weight of 292.31 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 71589084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).