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

C31H31F3N2O5 — CID 56848280

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

4-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid (PubChem CID 56848280) has the molecular formula C31H31F3N2O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is 4-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid
• PubChem CID: 56848280
• Molecular Formula: C31H31F3N2O5
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.22
• IUPAC Name: 4-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid
• SMILES: CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2C)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C
• InChI: InChI=1S/C31H31F3N2O5/c1-4-40-26-15-21(23(14-19(26)3)22-6-7-24(32)28(34)27(22)33)16-35-11-9-31(10-12-35)17-36(30(39)41-31)25-8-5-20(29(37)38)13-18(25)2/h5-8,13-15H,4,9-12,16-17H2,1-3H3,(H,37,38)
• InChIKey: JZNSPAAUTLTYFU-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid (CID 56848280) is 4-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2C)C(=O)O3)c(-c2ccc(F)c(F)c2F)cc1C.

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

The InChIKey is JZNSPAAUTLTYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O5/c1-4-40-26-15-21(23(14-19(26)3)22-6-7-24(32)28(34)27(22)33)16-35-11-9-31(10-12-35)17-36(30(39)41-31)25-8-5-20(29(37)38)13-18(25)2/h5-8,13-15H,4,9-12,16-17H2,1-3H3,(H,37,38).

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

4-[8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid has a molecular weight of 568.59 g/mol, XLogP of 6.48, 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-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid is sourced from PubChem (CID 56848280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).