3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one

C29H26Br3N3O5 — CID 126324511

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one (PubChem CID 126324511) has the molecular formula C29H26Br3N3O5 and a molecular weight of 736.25 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126324511
• Molecular Formula: C29H26Br3N3O5
• Molecular Weight: 736.25 g/mol
• Exact Mass: 732.94
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H26Br3N3O5/c1-4-16(3)28-34-21-8-7-19(30)12-20(21)29(36)35(28)33-13-18-11-24(37-5-2)27(26(32)25(18)31)38-14-17-6-9-22-23(10-17)40-15-39-22/h6-13,16H,4-5,14-15H2,1-3H3/t16-/m1/s1
• InChIKey: VWYXAMTVHGWWIF-MRXNPFEDSA-N
• XLogP: 7.79
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.25
LogP ≤ 5	7.79
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)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one (CID 126324511) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc2c(c1)OCO2.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one?

The InChIKey is VWYXAMTVHGWWIF-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H26Br3N3O5/c1-4-16(3)28-34-21-8-7-19(30)12-20(21)29(36)35(28)33-13-18-11-24(37-5-2)27(26(32)25(18)31)38-14-17-6-9-22-23(10-17)40-15-39-22/h6-13,16H,4-5,14-15H2,1-3H3/t16-/m1/s1.

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one?

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one has a molecular weight of 736.25 g/mol, XLogP of 7.79, 9 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)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126324511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).