3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C34H36BrClN4O6 — CID 126297461

About 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126297461) has the molecular formula C34H36BrClN4O6 and a molecular weight of 712.04 g/mol. Its IUPAC name is 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126297461
• Molecular Formula: C34H36BrClN4O6
• Molecular Weight: 712.04 g/mol
• Exact Mass: 710.15
• IUPAC Name: 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C34H36BrClN4O6/c1-6-45-28-16-22(30(35)31(36)32(28)46-19-29(41)39-11-13-44-14-12-39)18-37-40-33(38-26-10-8-7-9-23(26)34(40)42)25-17-24(20(2)3)27(43-5)15-21(25)4/h7-10,15-18,20H,6,11-14,19H2,1-5H3
• InChIKey: ARXHCSKUNUDCID-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 104.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.04
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126297461) is 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]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-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1.

What is the InChIKey of 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is ARXHCSKUNUDCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrClN4O6/c1-6-45-28-16-22(30(35)31(36)32(28)46-19-29(41)39-11-13-44-14-12-39)18-37-40-33(38-26-10-8-7-9-23(26)34(40)42)25-17-24(20(2)3)27(43-5)15-21(25)4/h7-10,15-18,20H,6,11-14,19H2,1-5H3.

What are the key properties of 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 712.04 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126297461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).