3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one

C26H26BrClN2O2 — CID 169128512

About 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one

3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one (PubChem CID 169128512) has the molecular formula C26H26BrClN2O2 and a molecular weight of 513.86 g/mol. Its IUPAC name is 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one
• PubChem CID: 169128512
• Molecular Formula: C26H26BrClN2O2
• Molecular Weight: 513.86 g/mol
• Exact Mass: 512.09
• IUPAC Name: 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one
• SMILES: C=C(/C=C\C=C(/C)Br)CNCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O
• InChI: InChI=1S/C26H26BrClN2O2/c1-19(7-6-8-20(2)27)17-29-18-22-15-21-11-12-23(28)16-25(21)30(26(22)31)13-14-32-24-9-4-3-5-10-24/h3-12,15-16,29H,1,13-14,17-18H2,2H3/b7-6-,20-8+
• InChIKey: FRSCLEPRFDJGEC-AIJOWKIWSA-N
• XLogP: 6.23
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.86
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one?

The IUPAC name of 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one (CID 169128512) is 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one.

What is the SMILES notation for 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one?

The canonical SMILES for 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one is C=C(/C=C\C=C(/C)Br)CNCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O.

What is the InChIKey of 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one?

The InChIKey is FRSCLEPRFDJGEC-AIJOWKIWSA-N. The full InChI is InChI=1S/C26H26BrClN2O2/c1-19(7-6-8-20(2)27)17-29-18-22-15-21-11-12-23(28)16-25(21)30(26(22)31)13-14-32-24-9-4-3-5-10-24/h3-12,15-16,29H,1,13-14,17-18H2,2H3/b7-6-,20-8+.

What are the key properties of 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one?

3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one has a molecular weight of 513.86 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1-(2-phenoxyethyl)quinolin-2-one is sourced from PubChem (CID 169128512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).