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

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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).