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

C30H27BrClN3O3 — CID 126296322

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

3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126296322) has the molecular formula C30H27BrClN3O3 and a molecular weight of 592.92 g/mol. Its IUPAC name is 3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126296322
• Molecular Formula: C30H27BrClN3O3
• Molecular Weight: 592.92 g/mol
• Exact Mass: 591.09
• IUPAC Name: 3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: C#CCOc1c(Cl)cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1Br
• InChI: InChI=1S/C30H27BrClN3O3/c1-6-12-38-28-24(31)14-20(15-25(28)32)17-33-35-29(34-26-11-9-8-10-21(26)30(35)36)23-16-22(18(3)4)27(37-7-2)13-19(23)5/h1,8-11,13-18H,7,12H2,2-5H3
• InChIKey: KIPDCNVDTCTDMB-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.92
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126296322) is 3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is C#CCOc1c(Cl)cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1Br.

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

The InChIKey is KIPDCNVDTCTDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClN3O3/c1-6-12-38-28-24(31)14-20(15-25(28)32)17-33-35-29(34-26-11-9-8-10-21(26)30(35)36)23-16-22(18(3)4)27(37-7-2)13-19(23)5/h1,8-11,13-18H,7,12H2,2-5H3.

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

3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 592.92 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126296322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).