tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C37H46N2O5 — CID 138493166

IUPACtert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C2)C1
InChIInChI=1S/C37H46N2O5/c1-36(2,3)44-35(42)39-22-20-37(27-39)19-21-38(26-37)23-25-43-32-17-13-30(14-18-32)34(29-11-15-31(41)16-12-29)33(10-7-24-40)28-8-5-4-6-9-28/h4-6,8-9,11-18,40-41H,7,10,19-27H2,1-3H3/b34-33-
InChIKeyDBMNWQZMMPFBND-YHZPTAEISA-N
MW598.78 g/mol
LogP6.84
Rot. Bonds10

About tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 138493166) has the molecular formula C37H46N2O5 and a molecular weight of 598.78 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID138493166
Molecular FormulaC37H46N2O5
Molecular Weight598.78 g/mol
Exact Mass598.34
IUPAC Nametert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C2)C1
InChIInChI=1S/C37H46N2O5/c1-36(2,3)44-35(42)39-22-20-37(27-39)19-21-38(26-37)23-25-43-32-17-13-30(14-18-32)34(29-11-15-31(41)16-12-29)33(10-7-24-40)28-8-5-4-6-9-28/h4-6,8-9,11-18,40-41H,7,10,19-27H2,1-3H3/b34-33-
InChIKeyDBMNWQZMMPFBND-YHZPTAEISA-N
XLogP6.84
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 138493166) is tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C2)C1.
What is the InChIKey of tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is DBMNWQZMMPFBND-YHZPTAEISA-N. The full InChI is InChI=1S/C37H46N2O5/c1-36(2,3)44-35(42)39-22-20-37(27-39)19-21-38(26-37)23-25-43-32-17-13-30(14-18-32)34(29-11-15-31(41)16-12-29)33(10-7-24-40)28-8-5-4-6-9-28/h4-6,8-9,11-18,40-41H,7,10,19-27H2,1-3H3/b34-33-.
What are the key properties of tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 598.78 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[4-[(Z)-5-hydroxy-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenoxy]ethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 138493166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).