2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid

C28H35FN2O4 — CID 163513146

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 163513146) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid
• PubChem CID: 163513146
• Molecular Formula: C28H35FN2O4
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.26
• IUPAC Name: 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(c2cccc(OC(C)(C)C(=O)O)c2F)CC1
• InChI: InChI=1S/C28H35FN2O4/c1-4-5-11-23-30-28(16-6-7-17-28)25(32)31(23)18-19-12-14-20(15-13-19)21-9-8-10-22(24(21)29)35-27(2,3)26(33)34/h8-10,12,14H,4-7,11,13,15-18H2,1-3H3,(H,33,34)
• InChIKey: DEKITSPFGCTZHL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid (CID 163513146) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(c2cccc(OC(C)(C)C(=O)O)c2F)CC1.

What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid?

The InChIKey is DEKITSPFGCTZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O4/c1-4-5-11-23-30-28(16-6-7-17-28)25(32)31(23)18-19-12-14-20(15-13-19)21-9-8-10-22(24(21)29)35-27(2,3)26(33)34/h8-10,12,14H,4-7,11,13,15-18H2,1-3H3,(H,33,34).

What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid?

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 482.60 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 163513146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).