3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one

C22H17ClN2O3 — CID 55355501

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccc(Cl)c2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClN2O3/c23-16-5-3-4-15(11-16)21-24-18-7-2-1-6-17(18)22(26)25(21)12-14-8-9-19-20(10-14)28-13-27-19/h1-11,21,24H,12-13H2
InChIKeyNCKHQTPNPBBEJO-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.84
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 55355501) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID55355501
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccc(Cl)c2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17ClN2O3/c23-16-5-3-4-15(11-16)21-24-18-7-2-1-6-17(18)22(26)25(21)12-14-8-9-19-20(10-14)28-13-27-19/h1-11,21,24H,12-13H2
InChIKeyNCKHQTPNPBBEJO-UHFFFAOYSA-N
XLogP4.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one (CID 55355501) is 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2cccc(Cl)c2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is NCKHQTPNPBBEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c23-16-5-3-4-15(11-16)21-24-18-7-2-1-6-17(18)22(26)25(21)12-14-8-9-19-20(10-14)28-13-27-19/h1-11,21,24H,12-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 392.84 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 55355501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).