3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one

C28H25BrClN3O5 — CID 126317427

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126317427) has the molecular formula C28H25BrClN3O5 and a molecular weight of 598.88 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126317427
• Molecular Formula: C28H25BrClN3O5
• Molecular Weight: 598.88 g/mol
• Exact Mass: 597.07
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H25BrClN3O5/c1-4-16(2)27-32-22-7-6-19(29)11-21(22)28(34)33(27)31-13-18-10-20(30)12-25(35-3)26(18)36-14-17-5-8-23-24(9-17)38-15-37-23/h5-13,16H,4,14-15H2,1-3H3/t16-/m0/s1
• InChIKey: ZBRQLTHHRWCFDE-INIZCTEOSA-N
• XLogP: 6.52
• 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	598.88
LogP ≤ 5	6.52
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-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126317427) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is ZBRQLTHHRWCFDE-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25BrClN3O5/c1-4-16(2)27-32-22-7-6-19(29)11-21(22)28(34)33(27)31-13-18-10-20(30)12-25(35-3)26(18)36-14-17-5-8-23-24(9-17)38-15-37-23/h5-13,16H,4,14-15H2,1-3H3/t16-/m0/s1.

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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 598.88 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126317427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).