2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid

C29H36N2O4 — CID 24945515

IUPAC2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C29H36N2O4/c1-4-5-12-25-30-29(17-7-6-8-18-29)26(32)31(25)20-21-13-15-22(16-14-21)23-10-9-11-24(19-23)35-28(2,3)27(33)34/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3,(H,33,34)
InChIKeyQQEIPIHCXUQKFJ-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.23
Rot. Bonds9

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 24945515) 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[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
PubChem CID24945515
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C29H36N2O4/c1-4-5-12-25-30-29(17-7-6-8-18-29)26(32)31(25)20-21-13-15-22(16-14-21)23-10-9-11-24(19-23)35-28(2,3)27(33)34/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3,(H,33,34)
InChIKeyQQEIPIHCXUQKFJ-UHFFFAOYSA-N
XLogP6.23
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.23
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[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid (CID 24945515) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is QQEIPIHCXUQKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-4-5-12-25-30-29(17-7-6-8-18-29)26(32)31(25)20-21-13-15-22(16-14-21)23-10-9-11-24(19-23)35-28(2,3)27(33)34/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 476.62 g/mol, XLogP of 6.23, 9 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[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 24945515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).