3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

C25H21ClN4O4 — CID 126408034

About 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126408034) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
• PubChem CID: 126408034
• Molecular Formula: C25H21ClN4O4
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.13
• IUPAC Name: 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
• SMILES: CC[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H21ClN4O4/c1-3-16(2)34-23-18(13-19(26)14-22(23)30(32)33)15-27-29-24(17-9-5-4-6-10-17)28-21-12-8-7-11-20(21)25(29)31/h4-16H,3H2,1-2H3/t16-/m1/s1
• InChIKey: IJUNEZRTAHSBBG-MRXNPFEDSA-N
• XLogP: 5.68
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.92
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?

The IUPAC name of 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126408034) is 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one.

What is the SMILES notation for 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?

The canonical SMILES for 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is CC[C@@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?

The InChIKey is IJUNEZRTAHSBBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-3-16(2)34-23-18(13-19(26)14-22(23)30(32)33)15-27-29-24(17-9-5-4-6-10-17)28-21-12-8-7-11-20(21)25(29)31/h4-16H,3H2,1-2H3/t16-/m1/s1.

What are the key properties of 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one?

3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 476.92 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126408034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).