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

C30H32ClN3O4 — CID 126286202

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

3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126286202) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126286202
• Molecular Formula: C30H32ClN3O4
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.21
• IUPAC Name: 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OC)c(OCC)c2)cc1C(C)C
• InChI: InChI=1S/C30H32ClN3O4/c1-7-37-26-13-19(5)23(16-22(26)18(3)4)29-33-25-12-10-9-11-21(25)30(35)34(29)32-17-20-14-24(31)28(36-6)27(15-20)38-8-2/h9-18H,7-8H2,1-6H3
• InChIKey: JEPKGYVKIPHSRE-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126286202) is 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OC)c(OCC)c2)cc1C(C)C.

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

The InChIKey is JEPKGYVKIPHSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-7-37-26-13-19(5)23(16-22(26)18(3)4)29-33-25-12-10-9-11-21(25)30(35)34(29)32-17-20-14-24(31)28(36-6)27(15-20)38-8-2/h9-18H,7-8H2,1-6H3.

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

3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 534.06 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126286202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).