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

C29H36N2O4 — CID 24945755

IUPAC2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Cc2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C29H36N2O4/c1-4-5-11-25-30-29(16-6-7-17-29)26(32)31(25)20-22-14-12-21(13-15-22)18-23-9-8-10-24(19-23)35-28(2,3)27(33)34/h8-10,12-15,19H,4-7,11,16-18,20H2,1-3H3,(H,33,34)
InChIKeyFOBAZWGGJKKYEF-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.76
Rot. Bonds10

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

2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 24945755) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID24945755
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Cc2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C29H36N2O4/c1-4-5-11-25-30-29(16-6-7-17-29)26(32)31(25)20-22-14-12-21(13-15-22)18-23-9-8-10-24(19-23)35-28(2,3)27(33)34/h8-10,12-15,19H,4-7,11,16-18,20H2,1-3H3,(H,33,34)
InChIKeyFOBAZWGGJKKYEF-UHFFFAOYSA-N
XLogP5.76
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid (CID 24945755) is 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Cc2cccc(OC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is FOBAZWGGJKKYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-4-5-11-25-30-29(16-6-7-17-29)26(32)31(25)20-22-14-12-21(13-15-22)18-23-9-8-10-24(19-23)35-28(2,3)27(33)34/h8-10,12-15,19H,4-7,11,16-18,20H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 476.62 g/mol, XLogP of 5.76, 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[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24945755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).