4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one

C31H30N2O2 — CID 59259090

IUPAC4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2/C=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C31H30N2O2/c1-7-16-35-26-12-13-29-28(19-26)30(25-10-8-24(9-11-25)20(2)3)32-31(34)33(29)15-14-27-22(5)17-21(4)18-23(27)6/h1,8-15,17-20H,16H2,2-6H3/b15-14+
InChIKeyDQRPCOXQVRAJSZ-CCEZHUSRSA-N
MW462.59 g/mol
LogP6.75
Rot. Bonds6

About 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one

4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one (PubChem CID 59259090) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one
PubChem CID59259090
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2/C=C/c1c(C)cc(C)cc1C
InChIInChI=1S/C31H30N2O2/c1-7-16-35-26-12-13-29-28(19-26)30(25-10-8-24(9-11-25)20(2)3)32-31(34)33(29)15-14-27-22(5)17-21(4)18-23(27)6/h1,8-15,17-20H,16H2,2-6H3/b15-14+
InChIKeyDQRPCOXQVRAJSZ-CCEZHUSRSA-N
XLogP6.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one?
The IUPAC name of 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one (CID 59259090) is 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one?
The canonical SMILES for 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2/C=C/c1c(C)cc(C)cc1C.
What is the InChIKey of 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one?
The InChIKey is DQRPCOXQVRAJSZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H30N2O2/c1-7-16-35-26-12-13-29-28(19-26)30(25-10-8-24(9-11-25)20(2)3)32-31(34)33(29)15-14-27-22(5)17-21(4)18-23(27)6/h1,8-15,17-20H,16H2,2-6H3/b15-14+.
What are the key properties of 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one?
4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one has a molecular weight of 462.59 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)-6-prop-2-ynoxy-1-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinazolin-2-one is sourced from PubChem (CID 59259090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).