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

C27H32N2O4 — CID 24945435

IUPAC2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid
SMILESCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C27H32N2O4/c1-4-8-23-28-27(15-5-6-16-27)24(30)29(23)18-19-11-13-20(14-12-19)21-9-7-10-22(17-21)33-26(2,3)25(31)32/h7,9-14,17H,4-6,8,15-16,18H2,1-3H3,(H,31,32)
InChIKeyIDVXNUXAPPJJTR-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.45
Rot. Bonds8

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

2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid (PubChem CID 24945435) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid
PubChem CID24945435
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid
SMILESCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C27H32N2O4/c1-4-8-23-28-27(15-5-6-16-27)24(30)29(23)18-19-11-13-20(14-12-19)21-9-7-10-22(17-21)33-26(2,3)25(31)32/h7,9-14,17H,4-6,8,15-16,18H2,1-3H3,(H,31,32)
InChIKeyIDVXNUXAPPJJTR-UHFFFAOYSA-N
XLogP5.45
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

CID 59138079
CID 59138079
CID 59138090
CID 59138090
CID 59138123
CID 59138123
CID 59138130
CID 59138130
CID 59138133
CID 59138133
CID 59138159
CID 59138159
CID 59138160
CID 59138160
CID 59138162
CID 59138162
CID 59138173
CID 59138173
CID 59138186
CID 59138186
CID 59138190
CID 59138190
CID 59138199
CID 59138199

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid (CID 24945435) is 2-methyl-2-[3-[4-[(4-oxo-2-propyl-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-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid is CCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid?
The InChIKey is IDVXNUXAPPJJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-8-23-28-27(15-5-6-16-27)24(30)29(23)18-19-11-13-20(14-12-19)21-9-7-10-22(17-21)33-26(2,3)25(31)32/h7,9-14,17H,4-6,8,15-16,18H2,1-3H3,(H,31,32).
What are the key properties of 2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid?
2-methyl-2-[3-[4-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.45, 8 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-[(4-oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 24945435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).