3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C36H34ClN3O6 — CID 126288171

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126288171) has the molecular formula C36H34ClN3O6 and a molecular weight of 640.14 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126288171
• Molecular Formula: C36H34ClN3O6
• Molecular Weight: 640.14 g/mol
• Exact Mass: 639.21
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3ccc4c(c3)OCO4)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C36H34ClN3O6/c1-6-43-31-13-22(4)27(17-26(31)21(2)3)35-39-29-10-8-7-9-25(29)36(41)40(35)38-18-24-14-28(37)34(33(16-24)42-5)44-19-23-11-12-30-32(15-23)46-20-45-30/h7-18,21H,6,19-20H2,1-5H3
• InChIKey: NVCUEFSFGWTNJI-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 93.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.14
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126288171) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3ccc4c(c3)OCO4)c(OC)c2)cc1C(C)C.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is NVCUEFSFGWTNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN3O6/c1-6-43-31-13-22(4)27(17-26(31)21(2)3)35-39-29-10-8-7-9-25(29)36(41)40(35)38-18-24-14-28(37)34(33(16-24)42-5)44-19-23-11-12-30-32(15-23)46-20-45-30/h7-18,21H,6,19-20H2,1-5H3.

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 640.14 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126288171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).