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

C25H28N2O3 — CID 10069786

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O3/c1-2-3-10-22-26-25(15-6-7-16-25)24(30)27(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23(28)29/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,28,29)
InChIKeyGJBPPMVTBDRYFK-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.30
Rot. Bonds7

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid (PubChem CID 10069786) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid
PubChem CID10069786
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O3/c1-2-3-10-22-26-25(15-6-7-16-25)24(30)27(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23(28)29/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,28,29)
InChIKeyGJBPPMVTBDRYFK-UHFFFAOYSA-N
XLogP5.30
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(1,3-Dibutyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 9866104
4''-(1-Benzyl-4-butyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10503814
4''-[4-Butyl-1-(4-carboxy-benzyl)-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl]-biphenyl-2-carboxylic acid
CID 10625081
4''-(2-Butyl-4-methyl-6-oxo-6H-pyrimidin-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10714562
4''-[4-Butyl-1-(2-carboxy-benzyl)-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl]-biphenyl-2-carboxylic acid
CID 10767572
2-n-Butyl-3-(2'-carboxybiphen-4-yl)methylpyrimidin-4(3H)-one
CID 10784875
2-[4-[(2-Butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19422640
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid
CID 25188045
2-[4-[(4-Oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44341796
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44342039
2-[[4-Butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
Tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate
CID 15745369

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid (CID 10069786) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is GJBPPMVTBDRYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-2-3-10-22-26-25(15-6-7-16-25)24(30)27(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23(28)29/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,28,29).
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10069786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).