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

C33H28Cl2N4O5 — CID 126302495

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

3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126302495) has the molecular formula C33H28Cl2N4O5 and a molecular weight of 631.52 g/mol. Its IUPAC name is 3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126302495
• Molecular Formula: C33H28Cl2N4O5
• Molecular Weight: 631.52 g/mol
• Exact Mass: 630.14
• IUPAC Name: 3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCc2ccc(Cl)c(Cl)c2)cc1C(C)C
• InChI: InChI=1S/C33H28Cl2N4O5/c1-19(2)24-16-25(20(3)14-30(24)43-4)32-37-28-10-6-5-9-23(28)33(40)38(32)36-17-22-8-7-11-29(39(41)42)31(22)44-18-21-12-13-26(34)27(35)15-21/h5-17,19H,18H2,1-4H3
• InChIKey: SZHYKFPZRKUXEB-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126302495) is 3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2OCc2ccc(Cl)c(Cl)c2)cc1C(C)C.

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

The InChIKey is SZHYKFPZRKUXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O5/c1-19(2)24-16-25(20(3)14-30(24)43-4)32-37-28-10-6-5-9-23(28)33(40)38(32)36-17-22-8-7-11-29(39(41)42)31(22)44-18-21-12-13-26(34)27(35)15-21/h5-17,19H,18H2,1-4H3.

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

3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 631.52 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126302495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).