3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one

C26H26N2O3 — CID 24720134

IUPAC3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one
SMILESCCC(C)c1ccc(-n2c(-c3cc(OC)cc(OC)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H26N2O3/c1-5-17(2)18-10-12-20(13-11-18)28-25(19-14-21(30-3)16-22(15-19)31-4)27-24-9-7-6-8-23(24)26(28)29/h6-17H,5H2,1-4H3
InChIKeyRKMRPTVANRDSIF-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.58
Rot. Bonds6

About 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one

3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one (PubChem CID 24720134) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one
PubChem CID24720134
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one
SMILESCCC(C)c1ccc(-n2c(-c3cc(OC)cc(OC)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H26N2O3/c1-5-17(2)18-10-12-20(13-11-18)28-25(19-14-21(30-3)16-22(15-19)31-4)27-24-9-7-6-8-23(24)26(28)29/h6-17H,5H2,1-4H3
InChIKeyRKMRPTVANRDSIF-UHFFFAOYSA-N
XLogP5.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
3-(4-butan-2-ylphenyl)-2-(1H-indol-7-yl)quinazolin-4-one
CID 46840315
2-(4-methoxyphenyl)-3-pyridin-4-ylquinazolin-4-one
CID 829457
3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one
CID 136785939
3-[3,5-bis(4-oxo-2-phenylquinazolin-3-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247436
3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 7629175
2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one
CID 121247434
3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one
CID 87407082
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650
[(1S)-1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-propylazanium
CID 7365239
3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 46083232

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one (CID 24720134) is 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one is CCC(C)c1ccc(-n2c(-c3cc(OC)cc(OC)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
The InChIKey is RKMRPTVANRDSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-5-17(2)18-10-12-20(13-11-18)28-25(19-14-21(30-3)16-22(15-19)31-4)27-24-9-7-6-8-23(24)26(28)29/h6-17H,5H2,1-4H3.
What are the key properties of 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one has a molecular weight of 414.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 24720134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).