2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C23H15F3N4O — CID 123892899

IUPAC2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILES[H]/N=C1/C=C(C=Cc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)C=C/C1=N\[H]
InChIInChI=1S/C23H15F3N4O/c24-23(25,26)15-4-3-5-16(13-15)30-21(11-9-14-8-10-18(27)19(28)12-14)29-20-7-2-1-6-17(20)22(30)31/h1-13,27-28H/b11-9?,27-18+,28-19-
InChIKeyWSLKQXBLUOTRSJ-FWUPFERXSA-N
MW420.39 g/mol
LogP4.95
Rot. Bonds3

About 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 123892899) has the molecular formula C23H15F3N4O and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID123892899
Molecular FormulaC23H15F3N4O
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILES[H]/N=C1/C=C(C=Cc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)C=C/C1=N\[H]
InChIInChI=1S/C23H15F3N4O/c24-23(25,26)15-4-3-5-16(13-15)30-21(11-9-14-8-10-18(27)19(28)12-14)29-20-7-2-1-6-17(20)22(30)31/h1-13,27-28H/b11-9?,27-18+,28-19-
InChIKeyWSLKQXBLUOTRSJ-FWUPFERXSA-N
XLogP4.95
TPSA82.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 6138619
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 3096423
3-(3,5-dimethylphenyl)-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966874
3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966809
3-[2-(trifluoromethyl)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 3525240
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
3-(3-aminophenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 78322132
3-(2-bromo-4-methylphenyl)-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966868
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 71819828
3-(3-chlorophenyl)-2-[2-(2-chlorophenyl)ethenyl]quinazolin-4-one
CID 2965083
2-[2-(4-hydroxyphenyl)ethenyl]-3-naphthalen-2-ylquinazolin-4-one
CID 3776041

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 123892899) is 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is [H]/N=C1/C=C(C=Cc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)C=C/C1=N\[H].
What is the InChIKey of 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is WSLKQXBLUOTRSJ-FWUPFERXSA-N. The full InChI is InChI=1S/C23H15F3N4O/c24-23(25,26)15-4-3-5-16(13-15)30-21(11-9-14-8-10-18(27)19(28)12-14)29-20-7-2-1-6-17(20)22(30)31/h1-13,27-28H/b11-9?,27-18+,28-19-.
What are the key properties of 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 420.39 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diiminocyclohexa-1,5-dien-1-yl)ethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 123892899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).