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

C25H28N2O4 — CID 24945512

IUPAC2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid
SMILESCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C25H28N2O4/c1-17-26-25(13-4-5-14-25)22(28)27(17)16-18-9-11-19(12-10-18)20-7-6-8-21(15-20)31-24(2,3)23(29)30/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,29,30)
InChIKeyQVNJWIMYFSVQBK-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.67
Rot. Bonds6

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

2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid (PubChem CID 24945512) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid
PubChem CID24945512
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid
SMILESCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C25H28N2O4/c1-17-26-25(13-4-5-14-25)22(28)27(17)16-18-9-11-19(12-10-18)20-7-6-8-21(15-20)31-24(2,3)23(29)30/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,29,30)
InChIKeyQVNJWIMYFSVQBK-UHFFFAOYSA-N
XLogP4.67
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid (CID 24945512) is 2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid is CC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid?
The InChIKey is QVNJWIMYFSVQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17-26-25(13-4-5-14-25)22(28)27(17)16-18-9-11-19(12-10-18)20-7-6-8-21(15-20)31-24(2,3)23(29)30/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,29,30).
What are the key properties of 2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid?
2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[4-[(2-methyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 24945512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).