4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one

C30H30N2O2 — CID 45140790

IUPAC4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(C(C)C)cc1
InChIInChI=1S/C30H30N2O2/c1-6-17-34-26-15-16-28-27(18-26)29(25-13-11-24(12-14-25)21(4)5)31-30(33)32(28)19-22-7-9-23(10-8-22)20(2)3/h1,7-16,18,20-21H,17,19H2,2-5H3
InChIKeyPJKVUIFHOSCJBW-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.37
Rot. Bonds7

About 4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one

4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 45140790) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one
PubChem CID45140790
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(C(C)C)cc1
InChIInChI=1S/C30H30N2O2/c1-6-17-34-26-15-16-28-27(18-26)29(25-13-11-24(12-14-25)21(4)5)31-30(33)32(28)19-22-7-9-23(10-8-22)20(2)3/h1,7-16,18,20-21H,17,19H2,2-5H3
InChIKeyPJKVUIFHOSCJBW-UHFFFAOYSA-N
XLogP6.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.37
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)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-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)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one (CID 45140790) is 4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(C(C)C)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is PJKVUIFHOSCJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-6-17-34-26-15-16-28-27(18-26)29(25-13-11-24(12-14-25)21(4)5)31-30(33)32(28)19-22-7-9-23(10-8-22)20(2)3/h1,7-16,18,20-21H,17,19H2,2-5H3.
What are the key properties of 4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one?
4-(4-propan-2-ylphenyl)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 450.58 g/mol, XLogP of 6.37, 7 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)-1-[(4-propan-2-ylphenyl)methyl]-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 45140790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).