2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one

C26H26N2O2 — CID 54780843

IUPAC2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2NC1(C)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C26H26N2O2/c1-3-18-28-25(29)21-13-7-9-15-23(21)27-26(28,2)22-14-8-10-16-24(22)30-19-17-20-11-5-4-6-12-20/h3-16,27H,1,17-19H2,2H3
InChIKeyPUOAWMFHQFYTJL-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.23
Rot. Bonds7

About 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one

2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one (PubChem CID 54780843) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one
PubChem CID54780843
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one
SMILESC=CCN1C(=O)c2ccccc2NC1(C)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C26H26N2O2/c1-3-18-28-25(29)21-13-7-9-15-23(21)27-26(28,2)22-14-8-10-16-24(22)30-19-17-20-11-5-4-6-12-20/h3-16,27H,1,17-19H2,2H3
InChIKeyPUOAWMFHQFYTJL-UHFFFAOYSA-N
XLogP5.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[2-(3-methylbutoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one
CID 54779464
2-methyl-2-phenyl-3-prop-2-enyl-1H-quinazolin-4-one
CID 54779677
3-benzyl-2-methyl-2-(2-pentoxyphenyl)-1H-quinazolin-4-one
CID 54779290
2-methyl-2-[2-(2-methylpropoxy)phenyl]-3-(2-phenylethyl)-1H-quinazolin-4-one
CID 54779009
2-(2-hexoxyphenyl)-2-methyl-3-propyl-1H-quinazolin-4-one
CID 54777791
3-(3-methoxypropyl)-2-methyl-2-(2-propoxyphenyl)-1H-quinazolin-4-one
CID 54778619
3-ethyl-2-(2-methoxyphenyl)-2-methyl-1H-quinazolin-4-one
CID 54778006
2-(4-hexoxyphenyl)-2-methyl-3-prop-2-enyl-1H-quinazolin-4-one
CID 54779617
2-(2-hexoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
CID 54778824
2-(2-heptoxyphenyl)-3-(2-methoxyethyl)-2-methyl-1H-quinazolin-4-one
CID 54778829
3-(furan-2-ylmethyl)-2-methyl-2-[2-(2-phenoxyethoxy)phenyl]-1H-quinazolin-4-one
CID 54780836
2-methyl-3-(oxolan-2-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1H-quinazolin-4-one
CID 54780423

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one?
The IUPAC name of 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one (CID 54780843) is 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one?
The canonical SMILES for 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one is C=CCN1C(=O)c2ccccc2NC1(C)c1ccccc1OCCc1ccccc1.
What is the InChIKey of 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one?
The InChIKey is PUOAWMFHQFYTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-3-18-28-25(29)21-13-7-9-15-23(21)27-26(28,2)22-14-8-10-16-24(22)30-19-17-20-11-5-4-6-12-20/h3-16,27H,1,17-19H2,2H3.
What are the key properties of 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one?
2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one has a molecular weight of 398.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-phenylethoxy)phenyl]-3-prop-2-enyl-1H-quinazolin-4-one is sourced from PubChem (CID 54780843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).