2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid

C26H30N2O4 — CID 24945436

IUPAC2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C26H30N2O4/c1-4-22-27-26(14-5-6-15-26)23(29)28(22)17-18-10-12-19(13-11-18)20-8-7-9-21(16-20)32-25(2,3)24(30)31/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,30,31)
InChIKeyKQLYDLDCUJCKQQ-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.06
Rot. Bonds7

About 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 24945436) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
PubChem CID24945436
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C26H30N2O4/c1-4-22-27-26(14-5-6-15-26)23(29)28(22)17-18-10-12-19(13-11-18)20-8-7-9-21(16-20)32-25(2,3)24(30)31/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,30,31)
InChIKeyKQLYDLDCUJCKQQ-UHFFFAOYSA-N
XLogP5.06
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid
CID 59138079
2-[3-[4-[(2-Butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
CID 59138090
2-[3-[4-[(2-Butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
CID 59138123
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
CID 59138130
Ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
CID 59138133
Ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate
CID 59138159
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
CID 59138160
Ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate
CID 59138162
Ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
CID 59138173
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid
CID 59138186
Ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetate
CID 59138190
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(trifluoromethyl)phenyl]phenoxy]-2-methylpropanoic acid
CID 59138199

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid (CID 24945436) is 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid is CCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is KQLYDLDCUJCKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-22-27-26(14-5-6-15-26)23(29)28(22)17-18-10-12-19(13-11-18)20-8-7-9-21(16-20)32-25(2,3)24(30)31/h7-13,16H,4-6,14-15,17H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-ethyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24945436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).