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

C29H27F3N2O5 — CID 56848172

IUPAC4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1
InChIInChI=1S/C29H27F3N2O5/c1-2-38-21-7-8-22(23-9-10-24(30)26(32)25(23)31)19(15-21)16-33-13-11-29(12-14-33)17-34(28(37)39-29)20-5-3-18(4-6-20)27(35)36/h3-10,15H,2,11-14,16-17H2,1H3,(H,35,36)
InChIKeyXXRWKVRMTRIRBD-UHFFFAOYSA-N
MW540.54 g/mol
LogP5.86
Rot. Bonds7

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

4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848172) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is 4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848172
Molecular FormulaC29H27F3N2O5
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Name4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1
InChIInChI=1S/C29H27F3N2O5/c1-2-38-21-7-8-22(23-9-10-24(30)26(32)25(23)31)19(15-21)16-33-13-11-29(12-14-33)17-34(28(37)39-29)20-5-3-18(4-6-20)27(35)36/h3-10,15H,2,11-14,16-17H2,1H3,(H,35,36)
InChIKeyXXRWKVRMTRIRBD-UHFFFAOYSA-N
XLogP5.86
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[5-ethoxy-2-(2,3,4-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-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848172) is 4-[8-[[5-ethoxy-2-(2,3,4-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-2-(2,3,4-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-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1.
What is the InChIKey of 4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is XXRWKVRMTRIRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c1-2-38-21-7-8-22(23-9-10-24(30)26(32)25(23)31)19(15-21)16-33-13-11-29(12-14-33)17-34(28(37)39-29)20-5-3-18(4-6-20)27(35)36/h3-10,15H,2,11-14,16-17H2,1H3,(H,35,36).
What are the key properties of 4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 540.54 g/mol, XLogP of 5.86, 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-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).