1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

C29H28N2O4 — CID 10115992

IUPAC1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCCO)c1
InChIInChI=1S/C29H28N2O4/c1-4-15-34-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(33)31(27)19-21-6-5-7-24(17-21)35-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3
InChIKeyAMLKCBXPVBOXAU-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.62
Rot. Bonds9

About 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one

1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 10115992) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

Compound Name1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
PubChem CID10115992
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCCO)c1
InChIInChI=1S/C29H28N2O4/c1-4-15-34-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(33)31(27)19-21-6-5-7-24(17-21)35-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3
InChIKeyAMLKCBXPVBOXAU-UHFFFAOYSA-N
XLogP4.62
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-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 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The IUPAC name of 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 10115992) is 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.
What is the SMILES notation for 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The canonical SMILES for 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCCO)c1.
What is the InChIKey of 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
The InChIKey is AMLKCBXPVBOXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-4-15-34-25-12-13-27-26(18-25)28(23-10-8-22(9-11-23)20(2)3)30-29(33)31(27)19-21-6-5-7-24(17-21)35-16-14-32/h1,5-13,17-18,20,32H,14-16,19H2,2-3H3.
What are the key properties of 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?
1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 468.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 10115992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).