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

C30H27BrClN3O4 — CID 126299462

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

3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126299462) has the molecular formula C30H27BrClN3O4 and a molecular weight of 608.92 g/mol. Its IUPAC name is 3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126299462
• Molecular Formula: C30H27BrClN3O4
• Molecular Weight: 608.92 g/mol
• Exact Mass: 607.09
• IUPAC Name: 3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: C#CCOc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)c1Cl
• InChI: InChI=1S/C30H27BrClN3O4/c1-7-12-39-28-25(38-6)14-19(26(31)27(28)32)16-33-35-29(34-23-11-9-8-10-20(23)30(35)36)22-15-21(17(2)3)24(37-5)13-18(22)4/h1,8-11,13-17H,12H2,2-6H3
• InChIKey: KAHJNVPBBSXQHD-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.92
LogP ≤ 5	6.82
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-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126299462) is 3-[(2-bromo-3-chloro-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-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is C#CCOc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)c1Cl.

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

The InChIKey is KAHJNVPBBSXQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClN3O4/c1-7-12-39-28-25(38-6)14-19(26(31)27(28)32)16-33-35-29(34-23-11-9-8-10-20(23)30(35)36)22-15-21(17(2)3)24(37-5)13-18(22)4/h1,8-11,13-17H,12H2,2-6H3.

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

3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 608.92 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromo-3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126299462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).