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

C31H40N2O4 — CID 59138086

IUPACethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C31H40N2O4/c1-5-7-15-27-32-31(20-11-8-12-21-31)28(34)33(27)22-23-16-18-24(19-17-23)25-13-9-10-14-26(25)37-30(3,4)29(35)36-6-2/h9-10,13-14,16-19H,5-8,11-12,15,20-22H2,1-4H3
InChIKeyNGJMNYKLXNPLCT-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.71
Rot. Bonds10

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

ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate (PubChem CID 59138086) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
PubChem CID59138086
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Nameethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C31H40N2O4/c1-5-7-15-27-32-31(20-11-8-12-21-31)28(34)33(27)22-23-16-18-24(19-17-23)25-13-9-10-14-26(25)37-30(3,4)29(35)36-6-2/h9-10,13-14,16-19H,5-8,11-12,15,20-22H2,1-4H3
InChIKeyNGJMNYKLXNPLCT-UHFFFAOYSA-N
XLogP6.71
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-[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-[4-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate
CID 59138325
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
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
2-butyl-3-[[4-[2-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 145150164
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide
CID 59985270
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The IUPAC name of 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) is ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2OC(C)(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
The InChIKey is NGJMNYKLXNPLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-5-7-15-27-32-31(20-11-8-12-21-31)28(34)33(27)22-23-16-18-24(19-17-23)25-13-9-10-14-26(25)37-30(3,4)29(35)36-6-2/h9-10,13-14,16-19H,5-8,11-12,15,20-22H2,1-4H3.
What are the key properties of ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate?
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate has a molecular weight of 504.67 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).