2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one

C24H30N2O2 — CID 54779617

IUPAC2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2NC1(C)c1ccc(OCCCCCC)cc1
InChIInChI=1S/C24H30N2O2/c1-4-6-7-10-18-28-20-15-13-19(14-16-20)24(3)25-22-12-9-8-11-21(22)23(27)26(24)17-5-2/h5,8-9,11-16,25H,2,4,6-7,10,17-18H2,1,3H3
InChIKeyODXUJJYEUKYOJM-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.57
Rot. Bonds9

About 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one

2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one (PubChem CID 54779617) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
PubChem CID54779617
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2NC1(C)c1ccc(OCCCCCC)cc1
InChIInChI=1S/C24H30N2O2/c1-4-6-7-10-18-28-20-15-13-19(14-16-20)24(3)25-22-12-9-8-11-21(22)23(27)26(24)17-5-2/h5,8-9,11-16,25H,2,4,6-7,10,17-18H2,1,3H3
InChIKeyODXUJJYEUKYOJM-UHFFFAOYSA-N
XLogP5.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-butyl-2-(4-hexoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778476
3-(3-methoxypropyl)-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54778314
2-methyl-2-phenyl-3-prop-2-enyl-1H-quinazolin-4-one
CID 54779677
3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one
CID 54780173
3-butan-2-yl-2-methyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779182
2-(4-butoxyphenyl)-3-(furan-2-ylmethyl)-2-methyl-1H-quinazolin-4-one
CID 54779726
3-butyl-2-methyl-2-[4-(2-methylprop-2-enoxy)phenyl]-1H-quinazolin-4-one
CID 54780126
3-benzyl-2-methyl-2-[4-(3-phenylpropoxy)phenyl]-1H-quinazolin-4-one
CID 54780494
2-(4-hexoxyphenyl)-2-methyl-1,3-dihydroquinazolin-4-one
CID 54779345
3-benzyl-2-ethyl-2-(4-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779288
2-ethyl-2-(4-pentoxyphenyl)-3-propan-2-yl-1H-quinazolin-4-one
CID 54777925
2-(2-hexoxyphenyl)-2-methyl-3-propyl-1H-quinazolin-4-one
CID 54777791

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one?
The IUPAC name of 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one (CID 54779617) is 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one.
What is the SMILES notation for 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one?
The canonical SMILES for 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one is C=CCN1C(=O)c2ccccc2NC1(C)c1ccc(OCCCCCC)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one?
The InChIKey is ODXUJJYEUKYOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-4-6-7-10-18-28-20-15-13-19(14-16-20)24(3)25-22-12-9-8-11-21(22)23(27)26(24)17-5-2/h5,8-9,11-16,25H,2,4,6-7,10,17-18H2,1,3H3.
What are the key properties of 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one?
2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one has a molecular weight of 378.52 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one is sourced from PubChem (CID 54779617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).