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

C30H28BrN3O4 — CID 126315041

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

3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126315041) has the molecular formula C30H28BrN3O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is 3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126315041
• Molecular Formula: C30H28BrN3O4
• Molecular Weight: 574.48 g/mol
• Exact Mass: 573.13
• IUPAC Name: 3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: C#CCOc1c(Br)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C30H28BrN3O4/c1-7-12-38-28-24(31)14-20(15-27(28)37-6)17-32-34-29(33-25-11-9-8-10-21(25)30(34)35)23-16-22(18(2)3)26(36-5)13-19(23)4/h1,8-11,13-18H,12H2,2-6H3
• InChIKey: ZBDYICKCPKEQTD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.48
LogP ≤ 5	6.17
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 3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126315041) is 3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is C#CCOc1c(Br)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC.

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

The InChIKey is ZBDYICKCPKEQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O4/c1-7-12-38-28-24(31)14-20(15-27(28)37-6)17-32-34-29(33-25-11-9-8-10-21(25)30(34)35)23-16-22(18(2)3)26(36-5)13-19(23)4/h1,8-11,13-18H,12H2,2-6H3.

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

3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 574.48 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126315041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).