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

C28H34N2O5 — CID 24945675

IUPAC2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Oc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C28H34N2O5/c1-4-5-8-24-29-28(17-6-7-18-28)25(31)30(24)19-20-9-11-21(12-10-20)34-22-13-15-23(16-14-22)35-27(2,3)26(32)33/h9-16H,4-8,17-19H2,1-3H3,(H,32,33)
InChIKeyCRMROEKGEQDDPB-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.96
Rot. Bonds10

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

2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 24945675) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid
PubChem CID24945675
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Oc2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C28H34N2O5/c1-4-5-8-24-29-28(17-6-7-18-28)25(31)30(24)19-20-9-11-21(12-10-20)34-22-13-15-23(16-14-22)35-27(2,3)26(32)33/h9-16H,4-8,17-19H2,1-3H3,(H,32,33)
InChIKeyCRMROEKGEQDDPB-UHFFFAOYSA-N
XLogP5.96
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
CID 59138130
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
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
Ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate
CID 59138288
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
2-[4-[2-(2-Ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethyl-heptylcarbamoyl]phenoxy]-2-methylpropanoic acid
CID 10143872
2-[4-[(2-Butyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]phenoxy]-2-phenylacetic acid
CID 19781884
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 23725114
2-[2-[[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 24944598
2-[4-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
CID 24944671
2-[4-[[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 24944672

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid (CID 24945675) is 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Oc2ccc(OC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is CRMROEKGEQDDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-4-5-8-24-29-28(17-6-7-18-28)25(31)30(24)19-20-9-11-21(12-10-20)34-22-13-15-23(16-14-22)35-27(2,3)26(32)33/h9-16H,4-8,17-19H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 478.59 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24945675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).