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

C29H34N2O5 — CID 24945355

IUPAC2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(C(=O)c2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C29H34N2O5/c1-4-5-8-24-30-29(17-6-7-18-29)26(33)31(24)19-20-9-11-21(12-10-20)25(32)22-13-15-23(16-14-22)36-28(2,3)27(34)35/h9-16H,4-8,17-19H2,1-3H3,(H,34,35)
InChIKeyZBRYBLQBMVNPCN-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.40
Rot. Bonds10

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

2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid (PubChem CID 24945355) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid
PubChem CID24945355
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(C(=O)c2ccc(OC(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C29H34N2O5/c1-4-5-8-24-30-29(17-6-7-18-29)26(33)31(24)19-20-9-11-21(12-10-20)25(32)22-13-15-23(16-14-22)36-28(2,3)27(34)35/h9-16H,4-8,17-19H2,1-3H3,(H,34,35)
InChIKeyZBRYBLQBMVNPCN-UHFFFAOYSA-N
XLogP5.40
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid (CID 24945355) is 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(C(=O)c2ccc(OC(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZBRYBLQBMVNPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-4-5-8-24-30-29(17-6-7-18-29)26(33)31(24)19-20-9-11-21(12-10-20)25(32)22-13-15-23(16-14-22)36-28(2,3)27(34)35/h9-16H,4-8,17-19H2,1-3H3,(H,34,35).
What are the key properties of 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid?
2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 490.60 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24945355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).