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

C32H42N2O4 — CID 59138326

IUPACethyl 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Cc2cccc(OC(C)(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C32H42N2O4/c1-5-7-14-28-33-32(19-9-8-10-20-32)29(35)34(28)23-25-17-15-24(16-18-25)21-26-12-11-13-27(22-26)38-31(3,4)30(36)37-6-2/h11-13,15-18,22H,5-10,14,19-21,23H2,1-4H3
InChIKeyMCNKBQCYJODGQT-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.63
Rot. Bonds11

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

ethyl 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate (PubChem CID 59138326) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 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]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate
PubChem CID59138326
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Nameethyl 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Cc2cccc(OC(C)(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C32H42N2O4/c1-5-7-14-28-33-32(19-9-8-10-20-32)29(35)34(28)23-25-17-15-24(16-18-25)21-26-12-11-13-27(22-26)38-31(3,4)30(36)37-6-2/h11-13,15-18,22H,5-10,14,19-21,23H2,1-4H3
InChIKeyMCNKBQCYJODGQT-UHFFFAOYSA-N
XLogP6.63
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.63
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[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate (CID 59138326) is ethyl 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate.
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]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Cc2cccc(OC(C)(C)C(=O)OCC)c2)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]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is MCNKBQCYJODGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-5-7-14-28-33-32(19-9-8-10-20-32)29(35)34(28)23-25-17-15-24(16-18-25)21-26-12-11-13-27(22-26)38-31(3,4)30(36)37-6-2/h11-13,15-18,22H,5-10,14,19-21,23H2,1-4H3.
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]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 518.70 g/mol, XLogP of 6.63, 11 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]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).