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

C27H22Br2ClN3O5 — CID 126295913

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one (PubChem CID 126295913) has the molecular formula C27H22Br2ClN3O5 and a molecular weight of 663.75 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126295913
• Molecular Formula: C27H22Br2ClN3O5
• Molecular Weight: 663.75 g/mol
• Exact Mass: 660.96
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H22Br2ClN3O5/c1-14(2)26-32-19-6-5-17(28)10-18(19)27(34)33(26)31-11-16-9-22(35-3)25(24(30)23(16)29)36-12-15-4-7-20-21(8-15)38-13-37-20/h4-11,14H,12-13H2,1-3H3
• InChIKey: HZSMFHGMWJTRNJ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	6.90
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-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one (CID 126295913) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is HZSMFHGMWJTRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2ClN3O5/c1-14(2)26-32-19-6-5-17(28)10-18(19)27(34)33(26)31-11-16-9-22(35-3)25(24(30)23(16)29)36-12-15-4-7-20-21(8-15)38-13-37-20/h4-11,14H,12-13H2,1-3H3.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one has a molecular weight of 663.75 g/mol, XLogP of 6.90, 7 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-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126295913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).