ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one

C25H29FN2O — CID 144698255

IUPACethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
SMILESC/C=C\C(=C/C)n1c(/C=C/c2ccccc2)nc2ccccc2c1=O.CC.CF
InChIInChI=1S/C22H20N2O.C2H6.CH3F/c1-3-10-18(4-2)24-21(16-15-17-11-6-5-7-12-17)23-20-14-9-8-13-19(20)22(24)25;2*1-2/h3-16H,1-2H3;1-2H3;1H3/b10-3-,16-15+,18-4+;;
InChIKeyZGWKVVFTSFONOJ-APMMBDGXSA-N
MW392.52 g/mol
LogP6.62
Rot. Bonds4

About ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one

ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one (PubChem CID 144698255) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one.

Molecular Properties

Compound Nameethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
PubChem CID144698255
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Nameethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
SMILESC/C=C\C(=C/C)n1c(/C=C/c2ccccc2)nc2ccccc2c1=O.CC.CF
InChIInChI=1S/C22H20N2O.C2H6.CH3F/c1-3-10-18(4-2)24-21(16-15-17-11-6-5-7-12-17)23-20-14-9-8-13-19(20)22(24)25;2*1-2/h3-16H,1-2H3;1-2H3;1H3/b10-3-,16-15+,18-4+;;
InChIKeyZGWKVVFTSFONOJ-APMMBDGXSA-N
XLogP6.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)-2-(2-phenylethenyl)quinazolin-4-one
CID 71374590
2-(2-phenylethenyl)-3-propoxyquinazolin-4-one
CID 58776627
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410
2-[(Z)-2-(4-fluorophenyl)ethenyl]-3-(4-hydroxyphenyl)quinazolin-4-one
CID 92955316
3-ethyl-2-[(Z)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 7334704
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
3-(4-oxoquinazolin-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 11440752
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one
CID 135544846
1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea
CID 21232222
2-[2-(4-ethylphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2957556

Frequently Asked Questions

What is the IUPAC name of ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
The IUPAC name of ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one (CID 144698255) is ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one.
What is the SMILES notation for ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
The canonical SMILES for ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one is C/C=C\C(=C/C)n1c(/C=C/c2ccccc2)nc2ccccc2c1=O.CC.CF.
What is the InChIKey of ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
The InChIKey is ZGWKVVFTSFONOJ-APMMBDGXSA-N. The full InChI is InChI=1S/C22H20N2O.C2H6.CH3F/c1-3-10-18(4-2)24-21(16-15-17-11-6-5-7-12-17)23-20-14-9-8-13-19(20)22(24)25;2*1-2/h3-16H,1-2H3;1-2H3;1H3/b10-3-,16-15+,18-4+;;.
What are the key properties of ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one?
ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one has a molecular weight of 392.52 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one is sourced from PubChem (CID 144698255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).