3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate

C25H20N2O3 — CID 135974307

IUPAC3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
SMILESO=C(OCC=Cc1ccccc1)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H20N2O3/c28-24-21-14-6-7-15-22(21)26-23(27-24)17-19-12-4-5-13-20(19)25(29)30-16-8-11-18-9-2-1-3-10-18/h1-15H,16-17H2,(H,26,27,28)
InChIKeyZZSSPFOWTVEXDJ-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.38
Rot. Bonds6

About 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate

3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate (PubChem CID 135974307) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
PubChem CID135974307
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
SMILESO=C(OCC=Cc1ccccc1)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H20N2O3/c28-24-21-14-6-7-15-22(21)26-23(27-24)17-19-12-4-5-13-20(19)25(29)30-16-8-11-18-9-2-1-3-10-18/h1-15H,16-17H2,(H,26,27,28)
InChIKeyZZSSPFOWTVEXDJ-UHFFFAOYSA-N
XLogP4.38
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 137193206
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 135974299
[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
CID 135473691
2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135796998
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3H-quinazolin-4-one
CID 135514004
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(cyanomethyl)benzoate
CID 135890278
2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
CID 139894083
2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
CID 135509807

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The IUPAC name of 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate (CID 135974307) is 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate.
What is the SMILES notation for 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The canonical SMILES for 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate is O=C(OCC=Cc1ccccc1)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The InChIKey is ZZSSPFOWTVEXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c28-24-21-14-6-7-15-22(21)26-23(27-24)17-19-12-4-5-13-20(19)25(29)30-16-8-11-18-9-2-1-3-10-18/h1-15H,16-17H2,(H,26,27,28).
What are the key properties of 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate has a molecular weight of 396.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate is sourced from PubChem (CID 135974307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).