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

C35H32Cl2N4O6 — CID 126296454

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

3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126296454) has the molecular formula C35H32Cl2N4O6 and a molecular weight of 675.57 g/mol. Its IUPAC name is 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126296454
• Molecular Formula: C35H32Cl2N4O6
• Molecular Weight: 675.57 g/mol
• Exact Mass: 674.17
• IUPAC Name: 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C35H32Cl2N4O6/c1-6-46-31-13-21(4)27(17-26(31)20(2)3)34-39-29-10-8-7-9-25(29)35(42)40(34)38-18-22-14-30(41(43)44)33(32(15-22)45-5)47-19-23-11-12-24(36)16-28(23)37/h7-18,20H,6,19H2,1-5H3
• InChIKey: KXORGPCKWBMUDT-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.57
LogP ≤ 5	8.58
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-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126296454) is 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1C(C)C.

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

The InChIKey is KXORGPCKWBMUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O6/c1-6-46-31-13-21(4)27(17-26(31)20(2)3)34-39-29-10-8-7-9-25(29)35(42)40(34)38-18-22-14-30(41(43)44)33(32(15-22)45-5)47-19-23-11-12-24(36)16-28(23)37/h7-18,20H,6,19H2,1-5H3.

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

3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 675.57 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126296454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).