ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate

C26H30BrFN2O4 — CID 89109866

About ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 89109866) has the molecular formula C26H30BrFN2O4 and a molecular weight of 533.44 g/mol. Its IUPAC name is ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate
• PubChem CID: 89109866
• Molecular Formula: C26H30BrFN2O4
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.14
• IUPAC Name: ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate
• SMILES: C=C(C)Cn1c(=O)c(C(=O)OCC)c(OCCCC)c2ncc(CC3=CCC(F)C=C3)c(Br)c21
• InChI: InChI=1S/C26H30BrFN2O4/c1-5-7-12-34-24-20(26(32)33-6-2)25(31)30(15-16(3)4)23-21(27)18(14-29-22(23)24)13-17-8-10-19(28)11-9-17/h8-10,14,19H,3,5-7,11-13,15H2,1-2,4H3
• InChIKey: PPGFJEPMULRTLY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate (CID 89109866) is ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate is C=C(C)Cn1c(=O)c(C(=O)OCC)c(OCCCC)c2ncc(CC3=CCC(F)C=C3)c(Br)c21.

What is the InChIKey of ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate?

The InChIKey is PPGFJEPMULRTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrFN2O4/c1-5-7-12-34-24-20(26(32)33-6-2)25(31)30(15-16(3)4)23-21(27)18(14-29-22(23)24)13-17-8-10-19(28)11-9-17/h8-10,14,19H,3,5-7,11-13,15H2,1-2,4H3.

What are the key properties of ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate?

ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 533.44 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-bromo-4-butoxy-7-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 89109866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).