3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

C25H26N2O2 — CID 3117509

IUPAC3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-4-17(2)18-9-13-20(14-10-18)27-24(19-11-15-21(29-3)16-12-19)26-23-8-6-5-7-22(23)25(27)28/h5-17,24,26H,4H2,1-3H3
InChIKeyNDOBFHPAKSDNIC-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.98
Rot. Bonds5

About 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 3117509) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID3117509
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H26N2O2/c1-4-17(2)18-9-13-20(14-10-18)27-24(19-11-15-21(29-3)16-12-19)26-23-8-6-5-7-22(23)25(27)28/h5-17,24,26H,4H2,1-3H3
InChIKeyNDOBFHPAKSDNIC-UHFFFAOYSA-N
XLogP5.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 3117509) is 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is CCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is NDOBFHPAKSDNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-4-17(2)18-9-13-20(14-10-18)27-24(19-11-15-21(29-3)16-12-19)26-23-8-6-5-7-22(23)25(27)28/h5-17,24,26H,4H2,1-3H3.
What are the key properties of 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 386.50 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3117509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).