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

C31H40N2O4 — CID 59138325

IUPACethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Cc2ccc(OC(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C31H40N2O4/c1-5-7-10-27-32-31(19-8-9-20-31)28(34)33(27)22-25-13-11-23(12-14-25)21-24-15-17-26(18-16-24)37-30(3,4)29(35)36-6-2/h11-18H,5-10,19-22H2,1-4H3
InChIKeyDSDOWUSEBCVKGW-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.24
Rot. Bonds11

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

ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate (PubChem CID 59138325) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate
PubChem CID59138325
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Nameethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Cc2ccc(OC(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C31H40N2O4/c1-5-7-10-27-32-31(19-8-9-20-31)28(34)33(27)22-25-13-11-23(12-14-25)21-24-15-17-26(18-16-24)37-30(3,4)29(35)36-6-2/h11-18H,5-10,19-22H2,1-4H3
InChIKeyDSDOWUSEBCVKGW-UHFFFAOYSA-N
XLogP6.24
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoic acid
CID 24944672
ethyl 2-[4-bromo-3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138099
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138144
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138086
2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]benzoyl]phenoxy]-2-methylpropanoic acid
CID 24945355
ethyl 2-[4-bromo-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138125
ethyl 2-[5-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-nitrophenoxy]-2-methylpropanoate
CID 59138311
2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 58663241
ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate
CID 59138169
tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
CID 59138256
5-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 24945674
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoic acid
CID 59138305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate (CID 59138325) is ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Cc2ccc(OC(C)(C)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is DSDOWUSEBCVKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-5-7-10-27-32-31(19-8-9-20-31)28(34)33(27)22-25-13-11-23(12-14-25)21-24-15-17-26(18-16-24)37-30(3,4)29(35)36-6-2/h11-18H,5-10,19-22H2,1-4H3.
What are the key properties of ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 504.67 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).