2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one

C18H14N2O2 — CID 143578998

IUPAC2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one
SMILESCc1cccc(/C=C/C(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C18H14N2O2/c1-12-5-4-6-13(11-12)9-10-16(21)17-19-15-8-3-2-7-14(15)18(22)20-17/h2-11H,1H3,(H,19,20,22)/b10-9+
InChIKeyAWBJOIVXQCRKCC-MDZDMXLPSA-N
MW290.32 g/mol
LogP3.13
Rot. Bonds3

About 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one

2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one (PubChem CID 143578998) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one
PubChem CID143578998
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one
SMILESCc1cccc(/C=C/C(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C18H14N2O2/c1-12-5-4-6-13(11-12)9-10-16(21)17-19-15-8-3-2-7-14(15)18(22)20-17/h2-11H,1H3,(H,19,20,22)/b10-9+
InChIKeyAWBJOIVXQCRKCC-MDZDMXLPSA-N
XLogP3.13
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-[(E)-3-phenylprop-2-enoyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 162354862
3-(3-methylphenyl)-1-(3-methylquinoxalin-2-yl)prop-2-en-1-one
CID 141325889
2-[(Z)-1-chloro-2-[3-[(Z)-2-chloro-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl]ethenyl]-3H-quinazolin-4-one
CID 135868153
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 135582956
(E)-3-(3-methylphenyl)-1-phenylprop-2-en-1-one;(E)-4-phenylbut-3-en-2-one
CID 161243705
(E)-3-(3-fluorophenyl)-1-[2-methyl-4-(4-methylphenyl)quinolin-3-yl]prop-2-en-1-one
CID 75458521
(E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 10591544
(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 31494043
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
3-ethyl-2-[(Z)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 7334704
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 135816779
3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
CID 168551832

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one (CID 143578998) is 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one is Cc1cccc(/C=C/C(=O)c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one?
The InChIKey is AWBJOIVXQCRKCC-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-12-5-4-6-13(11-12)9-10-16(21)17-19-15-8-3-2-7-14(15)18(22)20-17/h2-11H,1H3,(H,19,20,22)/b10-9+.
What are the key properties of 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one?
2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one has a molecular weight of 290.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3-methylphenyl)prop-2-enoyl]-3H-quinazolin-4-one is sourced from PubChem (CID 143578998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).