2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one

C22H18N2O3 — CID 3115659

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3NC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N2O3/c1-14-6-9-16(10-7-14)24-21(15-8-11-19-20(12-15)27-13-26-19)23-18-5-3-2-4-17(18)22(24)25/h2-12,21,23H,13H2,1H3
InChIKeyGEBIRUNRZMJRLW-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.49
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one

2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 3115659) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID3115659
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3NC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N2O3/c1-14-6-9-16(10-7-14)24-21(15-8-11-19-20(12-15)27-13-26-19)23-18-5-3-2-4-17(18)22(24)25/h2-12,21,23H,13H2,1H3
InChIKeyGEBIRUNRZMJRLW-UHFFFAOYSA-N
XLogP4.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
CID 987243
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 1043350
(2R)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2S)-butan-2-yl]phenyl]-1,2-dihydroquinazolin-4-one
CID 1420155
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9007630
(2S)-2,3-bis(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 805625
(2S)-3-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)phenyl]-1,2-dihydroquinazolin-4-one
CID 9007625
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007617
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007675
2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2962498
(2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1302513
(2R)-3-(1,3-benzodioxol-5-yl)-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007679

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one (CID 3115659) is 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one is Cc1ccc(N2C(=O)c3ccccc3NC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is GEBIRUNRZMJRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-14-6-9-16(10-7-14)24-21(15-8-11-19-20(12-15)27-13-26-19)23-18-5-3-2-4-17(18)22(24)25/h2-12,21,23H,13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one?
2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 358.40 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3115659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).