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

C27H23ClN2O2 — CID 59259170

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

1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (PubChem CID 59259170) has the molecular formula C27H23ClN2O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
• PubChem CID: 59259170
• Molecular Formula: C27H23ClN2O2
• Molecular Weight: 442.95 g/mol
• Exact Mass: 442.14
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
• SMILES: C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(Cl)c1
• InChI: InChI=1S/C27H23ClN2O2/c1-4-14-32-23-12-13-25-24(16-23)26(21-10-8-20(9-11-21)18(2)3)29-27(31)30(25)17-19-6-5-7-22(28)15-19/h1,5-13,15-16,18H,14,17H2,2-3H3
• InChIKey: QWSVZWSKDWBKDH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.95
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one (CID 59259170) is 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one.

What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?

The canonical SMILES for 1-[(3-chlorophenyl)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(Cl)c1.

What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?

The InChIKey is QWSVZWSKDWBKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O2/c1-4-14-32-23-12-13-25-24(16-23)26(21-10-8-20(9-11-21)18(2)3)29-27(31)30(25)17-19-6-5-7-22(28)15-19/h1,5-13,15-16,18H,14,17H2,2-3H3.

What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one?

1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one has a molecular weight of 442.95 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one is sourced from PubChem (CID 59259170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).