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

C32H42N2O5 — CID 59138132

IUPACtert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Oc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H42N2O5/c1-7-8-11-27-33-32(20-9-10-21-32)28(35)34(27)22-23-12-14-24(15-13-23)37-25-16-18-26(19-17-25)38-31(5,6)29(36)39-30(2,3)4/h12-19H,7-11,20-22H2,1-6H3
InChIKeyRXIQIITVUPZIMH-UHFFFAOYSA-N
MW534.70 g/mol
LogP7.22
Rot. Bonds10

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

tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate (PubChem CID 59138132) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate
PubChem CID59138132
Molecular FormulaC32H42N2O5
Molecular Weight534.70 g/mol
Exact Mass534.31
IUPAC Nametert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Oc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H42N2O5/c1-7-8-11-27-33-32(20-9-10-21-32)28(35)34(27)22-23-12-14-24(15-13-23)37-25-16-18-26(19-17-25)38-31(5,6)29(36)39-30(2,3)4/h12-19H,7-11,20-22H2,1-6H3
InChIKeyRXIQIITVUPZIMH-UHFFFAOYSA-N
XLogP7.22
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate (CID 59138132) is tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Oc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate?
The InChIKey is RXIQIITVUPZIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O5/c1-7-8-11-27-33-32(20-9-10-21-32)28(35)34(27)22-23-12-14-24(15-13-23)37-25-16-18-26(19-17-25)38-31(5,6)29(36)39-30(2,3)4/h12-19H,7-11,20-22H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate has a molecular weight of 534.70 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenoxy]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).