3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one

C29H26BrClN4O5 — CID 126407388

About 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126407388) has the molecular formula C29H26BrClN4O5 and a molecular weight of 625.91 g/mol. Its IUPAC name is 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
• PubChem CID: 126407388
• Molecular Formula: C29H26BrClN4O5
• Molecular Weight: 625.91 g/mol
• Exact Mass: 624.08
• IUPAC Name: 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C29H26BrClN4O5/c1-2-39-23-16-20(25(30)26(31)27(23)40-18-24(36)34-12-14-38-15-13-34)17-32-35-28(19-8-4-3-5-9-19)33-22-11-7-6-10-21(22)29(35)37/h3-11,16-17H,2,12-15,18H2,1H3
• InChIKey: GQQOZVKTJZSJGC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 95.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.91
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-phenylquinazolin-4-one?

The IUPAC name of 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126407388) is 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-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-phenylquinazolin-4-one?

The canonical SMILES for 3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one is CCOc1cc(C=Nn2c(-c3ccccc3)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-phenylquinazolin-4-one?

The InChIKey is GQQOZVKTJZSJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClN4O5/c1-2-39-23-16-20(25(30)26(31)27(23)40-18-24(36)34-12-14-38-15-13-34)17-32-35-28(19-8-4-3-5-9-19)33-22-11-7-6-10-21(22)29(35)37/h3-11,16-17H,2,12-15,18H2,1H3.

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

3-[[2-bromo-3-chloro-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 625.91 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-phenylquinazolin-4-one is sourced from PubChem (CID 126407388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).