4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C30H29F3N2O5 — CID 56848227

About 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848227) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 56848227
• Molecular Formula: C30H29F3N2O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.20
• IUPAC Name: 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2cc(F)c(F)cc2F)cc1C
• InChI: InChI=1S/C30H29F3N2O5/c1-3-39-27-13-20(22(12-18(27)2)23-14-25(32)26(33)15-24(23)31)16-34-10-8-30(9-11-34)17-35(29(38)40-30)21-6-4-19(5-7-21)28(36)37/h4-7,12-15H,3,8-11,16-17H2,1-2H3,(H,36,37)
• InChIKey: UCFZRMHYUWCILL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848227) is 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(-c2cc(F)c(F)cc2F)cc1C.

What is the InChIKey of 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is UCFZRMHYUWCILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-3-39-27-13-20(22(12-18(27)2)23-14-25(32)26(33)15-24(23)31)16-34-10-8-30(9-11-34)17-35(29(38)40-30)21-6-4-19(5-7-21)28(36)37/h4-7,12-15H,3,8-11,16-17H2,1-2H3,(H,36,37).

What are the key properties of 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 554.57 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[5-ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).