2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid

C29H35FN2O4 — CID 59138079

IUPAC2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(CC)C(=O)O)ccc2F)cc1
InChIInChI=1S/C29H35FN2O4/c1-3-5-9-26-31-29(16-7-6-8-17-29)28(35)32(26)19-20-10-12-21(13-11-20)23-18-22(14-15-24(23)30)36-25(4-2)27(33)34/h10-15,18,25H,3-9,16-17,19H2,1-2H3,(H,33,34)
InChIKeyCDZJTHTYCKTAHF-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.37
Rot. Bonds10

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid (PubChem CID 59138079) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid
PubChem CID59138079
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(CC)C(=O)O)ccc2F)cc1
InChIInChI=1S/C29H35FN2O4/c1-3-5-9-26-31-29(16-7-6-8-17-29)28(35)32(26)19-20-10-12-21(13-11-20)23-18-22(14-15-24(23)30)36-25(4-2)27(33)34/h10-15,18,25H,3-9,16-17,19H2,1-2H3,(H,33,34)
InChIKeyCDZJTHTYCKTAHF-UHFFFAOYSA-N
XLogP6.37
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoic acid
CID 22137681
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
2-Butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 59138149
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid?
The IUPAC name of 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) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid?
The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(CC)C(=O)O)ccc2F)cc1.
What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid?
The InChIKey is CDZJTHTYCKTAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-3-5-9-26-31-29(16-7-6-8-17-29)28(35)32(26)19-20-10-12-21(13-11-20)23-18-22(14-15-24(23)30)36-25(4-2)27(33)34/h10-15,18,25H,3-9,16-17,19H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid?
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid has a molecular weight of 494.61 g/mol, XLogP of 6.37, 10 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[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid is sourced from PubChem (CID 59138079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).