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

C30H29F3N2O5 — CID 56848176

IUPAC4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic acid
SMILESCCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)c(C)c2)C(=O)O3)c1
InChIInChI=1S/C30H29F3N2O5/c1-3-39-21-5-7-23(24-8-9-25(31)27(33)26(24)32)19(15-21)16-34-12-10-30(11-13-34)17-35(29(38)40-30)20-4-6-22(28(36)37)18(2)14-20/h4-9,14-15H,3,10-13,16-17H2,1-2H3,(H,36,37)
InChIKeyFDGWZRYZFUGBNY-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.17
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]-2-methylbenzoic acid

4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic acid (PubChem CID 56848176) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 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]-2-methylbenzoic 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]-2-methylbenzoic acid
PubChem CID56848176
Molecular FormulaC30H29F3N2O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic acid
SMILESCCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)c(C)c2)C(=O)O3)c1
InChIInChI=1S/C30H29F3N2O5/c1-3-39-21-5-7-23(24-8-9-25(31)27(33)26(24)32)19(15-21)16-34-12-10-30(11-13-34)17-35(29(38)40-30)20-4-6-22(28(36)37)18(2)14-20/h4-9,14-15H,3,10-13,16-17H2,1-2H3,(H,36,37)
InChIKeyFDGWZRYZFUGBNY-UHFFFAOYSA-N
XLogP6.17
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.17
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]-2-methylbenzoic 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]-2-methylbenzoic acid (CID 56848176) is 4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic 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]-2-methylbenzoic 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]-2-methylbenzoic acid is CCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)c(C)c2)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]-2-methylbenzoic acid?
The InChIKey is FDGWZRYZFUGBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-3-39-21-5-7-23(24-8-9-25(31)27(33)26(24)32)19(15-21)16-34-12-10-30(11-13-34)17-35(29(38)40-30)20-4-6-22(28(36)37)18(2)14-20/h4-9,14-15H,3,10-13,16-17H2,1-2H3,(H,36,37).
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]-2-methylbenzoic acid?
4-[8-[[5-ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic 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-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 56848176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).