4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid

C30H30F2N2O4 — CID 158192582

IUPAC4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C30H30F2N2O4/c1-2-38-25-14-20(13-22(15-25)26-8-5-23(31)16-27(26)32)18-33-11-9-30(10-12-33)17-28(35)34(19-30)24-6-3-21(4-7-24)29(36)37/h3-8,13-16H,2,9-12,17-19H2,1H3,(H,36,37)
InChIKeyFZYHHCFLFPOLCE-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.75
Rot. Bonds7

About 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid

4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid (PubChem CID 158192582) has the molecular formula C30H30F2N2O4 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
PubChem CID158192582
Molecular FormulaC30H30F2N2O4
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C30H30F2N2O4/c1-2-38-25-14-20(13-22(15-25)26-8-5-23(31)16-27(26)32)18-33-11-9-30(10-12-33)17-28(35)34(19-30)24-6-3-21(4-7-24)29(36)37/h3-8,13-16H,2,9-12,17-19H2,1H3,(H,36,37)
InChIKeyFZYHHCFLFPOLCE-UHFFFAOYSA-N
XLogP5.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
The IUPAC name of 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid (CID 158192582) is 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
The canonical SMILES for 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
The InChIKey is FZYHHCFLFPOLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O4/c1-2-38-25-14-20(13-22(15-25)26-8-5-23(31)16-27(26)32)18-33-11-9-30(10-12-33)17-28(35)34(19-30)24-6-3-21(4-7-24)29(36)37/h3-8,13-16H,2,9-12,17-19H2,1H3,(H,36,37).
What are the key properties of 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid has a molecular weight of 520.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid is sourced from PubChem (CID 158192582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).