2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one

C25H17F3N2O2 — CID 156587843

IUPAC2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)C=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17F3N2O2/c1-16-29-22-8-3-2-7-21(22)24(32)30(16)20-12-10-18(11-13-20)23(31)14-9-17-5-4-6-19(15-17)25(26,27)28/h2-15H,1H3
InChIKeyYYZJQEKCNIAQRG-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.61
Rot. Bonds4

About 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one

2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one (PubChem CID 156587843) has the molecular formula C25H17F3N2O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one
PubChem CID156587843
Molecular FormulaC25H17F3N2O2
Molecular Weight434.42 g/mol
Exact Mass434.12
IUPAC Name2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)C=Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H17F3N2O2/c1-16-29-22-8-3-2-7-21(22)24(32)30(16)20-12-10-18(11-13-20)23(31)14-9-17-5-4-6-19(15-17)25(26,27)28/h2-15H,1H3
InChIKeyYYZJQEKCNIAQRG-UHFFFAOYSA-N
XLogP5.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylphenyl)-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966874
4-(2-methyl-4-oxoquinazolin-3-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 39776766
3-(4-bromo-3-methylphenyl)-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966809
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 41077190
3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylquinazolin-4-one
CID 127257164
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
CID 71960265
(E)-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6310320
3-(2-bromo-4-methylphenyl)-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966868
N-cyclopropyl-4-(2-methyl-4-oxoquinazolin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 38531982
2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]quinazolin-4-one
CID 17471641
N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide
CID 9448154

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one (CID 156587843) is 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)C=Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one?
The InChIKey is YYZJQEKCNIAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O2/c1-16-29-22-8-3-2-7-21(22)24(32)30(16)20-12-10-18(11-13-20)23(31)14-9-17-5-4-6-19(15-17)25(26,27)28/h2-15H,1H3.
What are the key properties of 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one?
2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one has a molecular weight of 434.42 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]quinazolin-4-one is sourced from PubChem (CID 156587843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).