3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one

C28H25Br2N3O5 — CID 126302475

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one (PubChem CID 126302475) has the molecular formula C28H25Br2N3O5 and a molecular weight of 643.33 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126302475
• Molecular Formula: C28H25Br2N3O5
• Molecular Weight: 643.33 g/mol
• Exact Mass: 641.02
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H25Br2N3O5/c1-4-35-25-10-18(21(30)12-26(25)36-14-17-5-8-23-24(9-17)38-15-37-23)13-31-33-27(16(2)3)32-22-7-6-19(29)11-20(22)28(33)34/h5-13,16H,4,14-15H2,1-3H3
• InChIKey: SXNDDRHHTAUENI-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.33
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one (CID 126302475) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc2c(c1)OCO2.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one?

The InChIKey is SXNDDRHHTAUENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br2N3O5/c1-4-35-25-10-18(21(30)12-26(25)36-14-17-5-8-23-24(9-17)38-15-37-23)13-31-33-27(16(2)3)32-22-7-6-19(29)11-20(22)28(33)34/h5-13,16H,4,14-15H2,1-3H3.

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one?

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one has a molecular weight of 643.33 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126302475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).