3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one

C27H22BrClN4O6 — CID 126332415

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one (PubChem CID 126332415) has the molecular formula C27H22BrClN4O6 and a molecular weight of 613.85 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126332415
• Molecular Formula: C27H22BrClN4O6
• Molecular Weight: 613.85 g/mol
• Exact Mass: 612.04
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H22BrClN4O6/c1-3-15(2)26-31-21-6-5-18(28)10-20(21)27(34)32(26)30-12-17-9-19(29)11-22(33(35)36)25(17)37-13-16-4-7-23-24(8-16)39-14-38-23/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1
• InChIKey: JEOGFERIWORUFO-OAHLLOKOSA-N
• XLogP: 6.42
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.85
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one (CID 126332415) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one.

What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one?

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2.

What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one?

The InChIKey is JEOGFERIWORUFO-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H22BrClN4O6/c1-3-15(2)26-31-21-6-5-18(28)10-20(21)27(34)32(26)30-12-17-9-19(29)11-22(33(35)36)25(17)37-13-16-4-7-23-24(8-16)39-14-38-23/h4-12,15H,3,13-14H2,1-2H3/t15-/m1/s1.

What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one?

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one has a molecular weight of 613.85 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126332415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).