ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate

C30H37FN2O4 — CID 59138288

IUPACethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OCC)c2F)cc1
InChIInChI=1S/C30H37FN2O4/c1-5-7-13-25-32-30(18-8-9-19-30)27(34)33(25)20-21-14-16-22(17-15-21)23-11-10-12-24(26(23)31)37-29(3,4)28(35)36-6-2/h10-12,14-17H,5-9,13,18-20H2,1-4H3
InChIKeyYDUHLZMUXLWPMR-UHFFFAOYSA-N
MW508.63 g/mol
LogP6.46
Rot. Bonds10

About ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate

ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate (PubChem CID 59138288) 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[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate
PubChem CID59138288
Molecular FormulaC30H37FN2O4
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Nameethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OCC)c2F)cc1
InChIInChI=1S/C30H37FN2O4/c1-5-7-13-25-32-30(18-8-9-19-30)27(34)33(25)20-21-14-16-22(17-15-21)23-11-10-12-24(26(23)31)37-29(3,4)28(35)36-6-2/h10-12,14-17H,5-9,13,18-20H2,1-4H3
InChIKeyYDUHLZMUXLWPMR-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate (CID 59138288) is ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OCC)c2F)cc1.
What is the InChIKey of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate?
The InChIKey is YDUHLZMUXLWPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O4/c1-5-7-13-25-32-30(18-8-9-19-30)27(34)33(25)20-21-14-16-22(17-15-21)23-11-10-12-24(26(23)31)37-29(3,4)28(35)36-6-2/h10-12,14-17H,5-9,13,18-20H2,1-4H3.
What are the key properties of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate?
ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate 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[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).