[5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

C53H66O8 — CID 58657992

IUPAC[5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/COOc2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(OC(=O)/C=C/c4ccc(OCCCCCC)c(OC)c4)cc32)cc1OC
InChIInChI=1S/C53H66O8/c1-9-11-13-15-29-57-46-26-19-38(32-48(46)55-7)18-17-31-59-61-41-23-25-43-45(35-41)53(37-52(43,5)6)36-51(3,4)42-24-22-40(34-44(42)53)60-50(54)28-21-39-20-27-47(49(33-39)56-8)58-30-16-14-12-10-2/h17-28,32-35H,9-16,29-31,36-37H2,1-8H3/b18-17+,28-21+
InChIKeyKZDSAZKMPUAZSB-AJTREZQESA-N
MW831.10 g/mol
LogP12.91
Rot. Bonds22

About [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

[5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 58657992) has the molecular formula C53H66O8 and a molecular weight of 831.10 g/mol. Its IUPAC name is [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID58657992
Molecular FormulaC53H66O8
Molecular Weight831.10 g/mol
Exact Mass830.48
IUPAC Name[5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C/COOc2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(OC(=O)/C=C/c4ccc(OCCCCCC)c(OC)c4)cc32)cc1OC
InChIInChI=1S/C53H66O8/c1-9-11-13-15-29-57-46-26-19-38(32-48(46)55-7)18-17-31-59-61-41-23-25-43-45(35-41)53(37-52(43,5)6)36-51(3,4)42-24-22-40(34-44(42)53)60-50(54)28-21-39-20-27-47(49(33-39)56-8)58-30-16-14-12-10-2/h17-28,32-35H,9-16,29-31,36-37H2,1-8H3/b18-17+,28-21+
InChIKeyKZDSAZKMPUAZSB-AJTREZQESA-N
XLogP12.91
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.10
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184916
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoate
CID 19170382
[4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate
CID 72579362
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451

Frequently Asked Questions

What is the IUPAC name of [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (CID 58657992) is [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is CCCCCCOc1ccc(/C=C/COOc2ccc3c(c2)C2(CC3(C)C)CC(C)(C)c3ccc(OC(=O)/C=C/c4ccc(OCCCCCC)c(OC)c4)cc32)cc1OC.
What is the InChIKey of [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is KZDSAZKMPUAZSB-AJTREZQESA-N. The full InChI is InChI=1S/C53H66O8/c1-9-11-13-15-29-57-46-26-19-38(32-48(46)55-7)18-17-31-59-61-41-23-25-43-45(35-41)53(37-52(43,5)6)36-51(3,4)42-24-22-40(34-44(42)53)60-50(54)28-21-39-20-27-47(49(33-39)56-8)58-30-16-14-12-10-2/h17-28,32-35H,9-16,29-31,36-37H2,1-8H3/b18-17+,28-21+.
What are the key properties of [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
[5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 831.10 g/mol, XLogP of 12.91, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5'-[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enyl]peroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5-yl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 58657992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).