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

C28H27ClN4O5 — CID 126311459

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

3-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126311459) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 3-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126311459
• Molecular Formula: C28H27ClN4O5
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.17
• IUPAC Name: 3-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1c(Cl)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H27ClN4O5/c1-6-38-26-22(29)12-18(13-24(26)33(35)36)15-30-32-27(31-23-10-8-7-9-19(23)28(32)34)21-14-20(16(2)3)25(37-5)11-17(21)4/h7-16H,6H2,1-5H3
• InChIKey: VEHCZAHFVJATHK-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	6.35
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-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126311459) is 3-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1c(Cl)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is VEHCZAHFVJATHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-6-38-26-22(29)12-18(13-24(26)33(35)36)15-30-32-27(31-23-10-8-7-9-19(23)28(32)34)21-14-20(16(2)3)25(37-5)11-17(21)4/h7-16H,6H2,1-5H3.

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

3-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 535.00 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-4-ethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126311459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).