ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate

C30H37FN2O4 — CID 59138162

IUPACethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C)C(=O)OCC)ccc2F)cc1
InChIInChI=1S/C30H37FN2O4/c1-4-6-10-27-32-30(17-8-7-9-18-30)29(35)33(27)20-22-11-13-23(14-12-22)25-19-24(15-16-26(25)31)37-21(3)28(34)36-5-2/h11-16,19,21H,4-10,17-18,20H2,1-3H3
InChIKeyBMGOAFVHAZENNS-UHFFFAOYSA-N
MW508.63 g/mol
LogP6.46
Rot. Bonds10

About ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate

ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate (PubChem CID 59138162) has the molecular formula C30H37FN2O4 and a molecular weight of 508.63 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate
PubChem CID59138162
Molecular FormulaC30H37FN2O4
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Nameethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C)C(=O)OCC)ccc2F)cc1
InChIInChI=1S/C30H37FN2O4/c1-4-6-10-27-32-30(17-8-7-9-18-30)29(35)33(27)20-22-11-13-23(14-12-22)25-19-24(15-16-26(25)31)37-21(3)28(34)36-5-2/h11-16,19,21H,4-10,17-18,20H2,1-3H3
InChIKeyBMGOAFVHAZENNS-UHFFFAOYSA-N
XLogP6.46
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-ethoxy-3-[4-[2-[2-ethyl-4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethoxy]phenyl]propanoate
CID 22137706
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]butanoic acid
CID 59138079
2-[3-[4-[(2-Butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
CID 59138090
2-[3-[4-[(2-Butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
CID 59138123
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
CID 59138130
Ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
CID 59138133
2-Butyl-3-[[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl]-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 59138149
Ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoate
CID 59138159
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
CID 59138160
Ethyl 2-[3-[4-[(2-butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoate
CID 59138173
2-[3-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid
CID 59138186
Ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]acetate
CID 59138190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate?
The IUPAC name of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate (CID 59138162) is ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate.
What is the SMILES notation for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate?
The canonical SMILES for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C)C(=O)OCC)ccc2F)cc1.
What is the InChIKey of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate?
The InChIKey is BMGOAFVHAZENNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O4/c1-4-6-10-27-32-30(17-8-7-9-18-30)29(35)33(27)20-22-11-13-23(14-12-22)25-19-24(15-16-26(25)31)37-21(3)28(34)36-5-2/h11-16,19,21H,4-10,17-18,20H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate?
ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate has a molecular weight of 508.63 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]propanoate is sourced from PubChem (CID 59138162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).