2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid

C25H28N2O4 — CID 10764613

IUPAC2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O4/c1-2-3-16-26-23(30)25(14-6-7-15-25)24(31)27(26)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22(28)29/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,28,29)
InChIKeyNUGZKSKUYOJVKT-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.50
Rot. Bonds7

About 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid (PubChem CID 10764613) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid
PubChem CID10764613
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O4/c1-2-3-16-26-23(30)25(14-6-7-15-25)24(31)27(26)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22(28)29/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,28,29)
InChIKeyNUGZKSKUYOJVKT-UHFFFAOYSA-N
XLogP4.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid (CID 10764613) is 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid is CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is NUGZKSKUYOJVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-2-3-16-26-23(30)25(14-6-7-15-25)24(31)27(26)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22(28)29/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,28,29).
What are the key properties of 2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.50, 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-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10764613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).