(E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one

C19H16N2O3 — CID 57328006

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1OC
InChIInChI=1S/C19H16N2O3/c1-23-18-8-5-14(12-19(18)24-2)17(22)7-4-13-3-6-15-16(11-13)21-10-9-20-15/h3-12H,1-2H3/b7-4+
InChIKeyULIYOBSHBKOVNH-QPJJXVBHSA-N
MW320.35 g/mol
LogP3.54
Rot. Bonds5

About (E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one (PubChem CID 57328006) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one
PubChem CID57328006
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1OC
InChIInChI=1S/C19H16N2O3/c1-23-18-8-5-14(12-19(18)24-2)17(22)7-4-13-3-6-15-16(11-13)21-10-9-20-15/h3-12H,1-2H3/b7-4+
InChIKeyULIYOBSHBKOVNH-QPJJXVBHSA-N
XLogP3.54
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one (CID 57328006) is (E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one?
The InChIKey is ULIYOBSHBKOVNH-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-23-18-8-5-14(12-19(18)24-2)17(22)7-4-13-3-6-15-16(11-13)21-10-9-20-15/h3-12H,1-2H3/b7-4+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one has a molecular weight of 320.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one is sourced from PubChem (CID 57328006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).