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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane

C71H92N4O8 — CID 158515116

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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane

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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane (PubChem CID 158515116) has the molecular formula C71H92N4O8 and a molecular weight of 1129.54 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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane.

Molecular Properties

• Compound Name: 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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane
• PubChem CID: 158515116
• Molecular Formula: C71H92N4O8
• Molecular Weight: 1129.54 g/mol
• Exact Mass: 1128.69
• IUPAC Name: 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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC2(CCN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C2)C1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1)c1ccccc1
• InChI: InChI=1S/C37H46N2O5.C32H38N2O3.2CH4/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;35-21-4-7-30(25-5-2-1-3-6-25)31(26-8-12-28(36)13-9-26)27-10-14-29(15-11-27)37-22-20-34-19-17-32(24-34)16-18-33-23-32;;/h4-6,8-9,11-18,40-41H,7,10,19-27H2,1-3H3;1-3,5-6,8-15,33,35-36H,4,7,16-24H2;2*1H4/b34-33-;31-30-
• InChIKey: HLNNGGMXIGAEQT-BPTNVPKGSA-N
• XLogP: 13.30
• TPSA: 147.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.54
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane?

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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane (CID 158515116) 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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane.

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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane?

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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane is C.C.CC(C)(C)OC(=O)N1CCC2(CCN(CCOc3ccc(/C(=C(/CCCO)c4ccccc4)c4ccc(O)cc4)cc3)C2)C1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1)c1ccccc1.

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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane?

The InChIKey is HLNNGGMXIGAEQT-BPTNVPKGSA-N. The full InChI is InChI=1S/C37H46N2O5.C32H38N2O3.2CH4/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;35-21-4-7-30(25-5-2-1-3-6-25)31(26-8-12-28(36)13-9-26)27-10-14-29(15-11-27)37-22-20-34-19-17-32(24-34)16-18-33-23-32;;/h4-6,8-9,11-18,40-41H,7,10,19-27H2,1-3H3;1-3,5-6,8-15,33,35-36H,4,7,16-24H2;2*1H4/b34-33-;31-30-;;.

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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane?

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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane has a molecular weight of 1129.54 g/mol, XLogP of 13.30, 20 rotatable bonds, 5 hydrogen bond donors, and 11 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;4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;methane is sourced from PubChem (CID 158515116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).