2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

C30H29N3O4 — CID 126289207

About 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126289207) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126289207
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: C#CCOc1c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cccc1OC
• InChI: InChI=1S/C30H29N3O4/c1-7-15-37-28-21(11-10-14-26(28)35-5)18-31-33-29(32-25-13-9-8-12-22(25)30(33)34)24-17-23(19(2)3)27(36-6)16-20(24)4/h1,8-14,16-19H,15H2,2-6H3
• InChIKey: PZAQKTUWYGOOMH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one (CID 126289207) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is C#CCOc1c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cccc1OC.

What is the InChIKey of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is PZAQKTUWYGOOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-7-15-37-28-21(11-10-14-26(28)35-5)18-31-33-29(32-25-13-9-8-12-22(25)30(33)34)24-17-23(19(2)3)27(36-6)16-20(24)4/h1,8-14,16-19H,15H2,2-6H3.

What are the key properties of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one?

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 495.58 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).