3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C27H24ClN5O5 — CID 126314673

About 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126314673) has the molecular formula C27H24ClN5O5 and a molecular weight of 533.97 g/mol. Its IUPAC name is 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126314673
• Molecular Formula: C27H24ClN5O5
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.15
• IUPAC Name: 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C27H24ClN5O5/c1-37-23-14-19(28)13-18(25(23)38-24-12-11-20(16-29-24)33(35)36)15-30-32-26(17-7-3-2-4-8-17)31-22-10-6-5-9-21(22)27(32)34/h5-6,9-17H,2-4,7-8H2,1H3
• InChIKey: XVEHVVSNEXJHFR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 121.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	6.08
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-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126314673) is 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is XVEHVVSNEXJHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O5/c1-37-23-14-19(28)13-18(25(23)38-24-12-11-20(16-29-24)33(35)36)15-30-32-26(17-7-3-2-4-8-17)31-22-10-6-5-9-21(22)27(32)34/h5-6,9-17H,2-4,7-8H2,1H3.

What are the key properties of 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 533.97 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126314673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).