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

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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).