methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate

C27H25F5N2O4 — CID 88704851

About methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate

methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate (PubChem CID 88704851) has the molecular formula C27H25F5N2O4 and a molecular weight of 536.50 g/mol. Its IUPAC name is methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
• PubChem CID: 88704851
• Molecular Formula: C27H25F5N2O4
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.17
• IUPAC Name: methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CN(CCCCc3ccccc3O)C2)C1c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C27H25F5N2O4/c1-13-18(27(37)38-2)20(21-22(28)24(30)26(32)25(31)23(21)29)19-15(33-13)11-34(12-17(19)36)10-6-5-8-14-7-3-4-9-16(14)35/h3-4,7,9,20,33,35H,5-6,8,10-12H2,1-2H3
• InChIKey: DXRGXKHEZQIJEO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?

The IUPAC name of methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate (CID 88704851) is methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate.

What is the SMILES notation for methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?

The canonical SMILES for methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CN(CCCCc3ccccc3O)C2)C1c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?

The InChIKey is DXRGXKHEZQIJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N2O4/c1-13-18(27(37)38-2)20(21-22(28)24(30)26(32)25(31)23(21)29)19-15(33-13)11-34(12-17(19)36)10-6-5-8-14-7-3-4-9-16(14)35/h3-4,7,9,20,33,35H,5-6,8,10-12H2,1-2H3.

What are the key properties of methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate?

methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate has a molecular weight of 536.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-(2-hydroxyphenyl)butyl]-2-methyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-1,4,6,8-tetrahydro-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 88704851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).