2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid

C26H28N2O3 — CID 76688527

IUPAC2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
SMILESCCC=CC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H28N2O3/c1-2-3-11-23-27-26(16-7-4-8-17-26)25(31)28(23)18-19-12-14-20(15-13-19)21-9-5-6-10-22(21)24(29)30/h3,5-6,9-15H,2,4,7-8,16-18H2,1H3,(H,29,30)
InChIKeySKOLWNQMYZBZFV-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.46
Rot. Bonds6

About 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid (PubChem CID 76688527) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
PubChem CID76688527
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
SMILESCCC=CC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H28N2O3/c1-2-3-11-23-27-26(16-7-4-8-17-26)25(31)28(23)18-19-12-14-20(15-13-19)21-9-5-6-10-22(21)24(29)30/h3,5-6,9-15H,2,4,7-8,16-18H2,1H3,(H,29,30)
InChIKeySKOLWNQMYZBZFV-UHFFFAOYSA-N
XLogP5.46
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid
CID 10764613
2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 142933033
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[(5-but-1-enyl-3-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54104236
2-[4-[[3-butan-2-yl-5-[(E)-but-1-enyl]-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740368
2-[4-[(5-but-1-enyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54278999
2-[4-[(2-butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422628
N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide
CID 89030518
4-[4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-2-yl]butanoic acid
CID 11676932
2-[4-[[2-butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 19422653
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138086
2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride
CID 171391645

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid (CID 76688527) is 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid is CCC=CC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is SKOLWNQMYZBZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-2-3-11-23-27-26(16-7-4-8-17-26)25(31)28(23)18-19-12-14-20(15-13-19)21-9-5-6-10-22(21)24(29)30/h3,5-6,9-15H,2,4,7-8,16-18H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 416.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-but-1-enyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 76688527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).