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

C29H30N4O6 — CID 126295604

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

3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126295604) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126295604
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC
• InChI: InChI=1S/C29H30N4O6/c1-7-39-26-14-19(13-24(33(35)36)27(26)38-6)16-30-32-28(31-23-11-9-8-10-20(23)29(32)34)22-15-21(17(2)3)25(37-5)12-18(22)4/h8-17H,7H2,1-6H3
• InChIKey: MWKAWYYIXZAZFY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.70
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-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126295604) is 3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC.

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

The InChIKey is MWKAWYYIXZAZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-7-39-26-14-19(13-24(33(35)36)27(26)38-6)16-30-32-28(31-23-11-9-8-10-20(23)29(32)34)22-15-21(17(2)3)25(37-5)12-18(22)4/h8-17H,7H2,1-6H3.

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

3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 530.58 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126295604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).