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

C28H34N2O4 — CID 23725114

IUPAC2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C28H34N2O4/c1-4-5-11-24-29-28(16-6-7-17-28)25(31)30(24)19-20-12-14-21(15-13-20)22-9-8-10-23(18-22)34-27(2,3)26(32)33/h8-10,12-15,18H,4-7,11,16-17,19H2,1-3H3,(H,32,33)
InChIKeyHQRGONLIDOUAKK-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.84
Rot. Bonds9

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

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 23725114) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
PubChem CID23725114
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C28H34N2O4/c1-4-5-11-24-29-28(16-6-7-17-28)25(31)30(24)19-20-12-14-21(15-13-20)22-9-8-10-23(18-22)34-27(2,3)26(32)33/h8-10,12-15,18H,4-7,11,16-17,19H2,1-3H3,(H,32,33)
InChIKeyHQRGONLIDOUAKK-UHFFFAOYSA-N
XLogP5.84
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.84
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[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid (CID 23725114) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-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[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCC2)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[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is HQRGONLIDOUAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-5-11-24-29-28(16-6-7-17-28)25(31)30(24)19-20-12-14-21(15-13-20)22-9-8-10-23(18-22)34-27(2,3)26(32)33/h8-10,12-15,18H,4-7,11,16-17,19H2,1-3H3,(H,32,33).
What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid?
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 462.59 g/mol, XLogP of 5.84, 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[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 23725114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).