3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C35H34N4O7 — CID 126282623

About 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126282623) has the molecular formula C35H34N4O7 and a molecular weight of 622.68 g/mol. Its IUPAC name is 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126282623
• Molecular Formula: C35H34N4O7
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.24
• IUPAC Name: 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C35H34N4O7/c1-21(2)27-18-28(22(3)14-30(27)43-4)34-37-29-13-8-7-12-26(29)35(40)38(34)36-19-24-16-31(44-5)33(32(17-24)45-6)46-20-23-10-9-11-25(15-23)39(41)42/h7-19,21H,20H2,1-6H3
• InChIKey: RMEFJFMOYUJQOH-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 127.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126282623) is 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)cc1C(C)C.

What is the InChIKey of 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is RMEFJFMOYUJQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O7/c1-21(2)27-18-28(22(3)14-30(27)43-4)34-37-29-13-8-7-12-26(29)35(40)38(34)36-19-24-16-31(44-5)33(32(17-24)45-6)46-20-23-10-9-11-25(15-23)39(41)42/h7-19,21H,20H2,1-6H3.

What are the key properties of 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 622.68 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dimethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126282623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).