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

C31H40N2O4 — CID 59138207

IUPACethyl 2-[3-[[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(Cc2cccc(OC(C)(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C31H40N2O4/c1-5-7-13-27-32-31(18-8-9-19-31)28(34)33(27)22-24-16-14-23(15-17-24)20-25-11-10-12-26(21-25)37-30(3,4)29(35)36-6-2/h10-12,14-17,21H,5-9,13,18-20,22H2,1-4H3
InChIKeyONRLWUGWWHSBBL-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.24
Rot. Bonds11

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

ethyl 2-[3-[[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate (PubChem CID 59138207) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 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]methyl]phenoxy]-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]methyl]phenoxy]-2-methylpropanoate
PubChem CID59138207
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Nameethyl 2-[3-[[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(Cc2cccc(OC(C)(C)C(=O)OCC)c2)cc1
InChIInChI=1S/C31H40N2O4/c1-5-7-13-27-32-31(18-8-9-19-31)28(34)33(27)22-24-16-14-23(15-17-24)20-25-11-10-12-26(21-25)37-30(3,4)29(35)36-6-2/h10-12,14-17,21H,5-9,13,18-20,22H2,1-4H3
InChIKeyONRLWUGWWHSBBL-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

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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]methyl]phenoxy]-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]methyl]phenoxy]-2-methylpropanoate (CID 59138207) is ethyl 2-[3-[[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-[3-[[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-[3-[[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(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[4.4]non-1-en-3-yl)methyl]phenyl]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is ONRLWUGWWHSBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-5-7-13-27-32-31(18-8-9-19-31)28(34)33(27)22-24-16-14-23(15-17-24)20-25-11-10-12-26(21-25)37-30(3,4)29(35)36-6-2/h10-12,14-17,21H,5-9,13,18-20,22H2,1-4H3.
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]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[3-[[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-[3-[[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 59138207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).