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

C27H30N2O — CID 3117511

IUPAC3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H30N2O/c1-5-19(4)21-14-16-23(17-15-21)29-26(22-12-10-20(11-13-22)18(2)3)28-25-9-7-6-8-24(25)27(29)30/h6-19,26,28H,5H2,1-4H3
InChIKeyDAVMPNDGZVXWPX-UHFFFAOYSA-N
MW398.55 g/mol
LogP7.09
Rot. Bonds5

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

3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 3117511) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID3117511
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H30N2O/c1-5-19(4)21-14-16-23(17-15-21)29-26(22-12-10-20(11-13-22)18(2)3)28-25-9-7-6-8-24(25)27(29)30/h6-19,26,28H,5H2,1-4H3
InChIKeyDAVMPNDGZVXWPX-UHFFFAOYSA-N
XLogP7.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one (CID 3117511) is 3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one is CCC(C)c1ccc(N2C(=O)c3ccccc3NC2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is DAVMPNDGZVXWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-5-19(4)21-14-16-23(17-15-21)29-26(22-12-10-20(11-13-22)18(2)3)28-25-9-7-6-8-24(25)27(29)30/h6-19,26,28H,5H2,1-4H3.
What are the key properties of 3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one?
3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 398.55 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3117511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).