[4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate

C47H54O6 — CID 72579362

IUPAC[4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(C=CCOOc2cccc3c2C2(CC3)CCc3cccc(OC(=O)C=Cc4ccc(OCCCCCC)cc4)c32)cc1
InChIInChI=1S/C47H54O6/c1-3-5-7-9-33-49-40-24-19-36(20-25-40)14-13-35-51-53-43-18-12-16-39-30-32-47(46(39)43)31-29-38-15-11-17-42(45(38)47)52-44(48)28-23-37-21-26-41(27-22-37)50-34-10-8-6-4-2/h11-28H,3-10,29-35H2,1-2H3
InChIKeyGSBGAZIDCYKXHP-UHFFFAOYSA-N
MW714.94 g/mol
LogP11.43
Rot. Bonds20

About [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate

[4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate (PubChem CID 72579362) has the molecular formula C47H54O6 and a molecular weight of 714.94 g/mol. Its IUPAC name is [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate
PubChem CID72579362
Molecular FormulaC47H54O6
Molecular Weight714.94 g/mol
Exact Mass714.39
IUPAC Name[4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(C=CCOOc2cccc3c2C2(CC3)CCc3cccc(OC(=O)C=Cc4ccc(OCCCCCC)cc4)c32)cc1
InChIInChI=1S/C47H54O6/c1-3-5-7-9-33-49-40-24-19-36(20-25-40)14-13-35-51-53-43-18-12-16-39-30-32-47(46(39)43)31-29-38-15-11-17-42(45(38)47)52-44(48)28-23-37-21-26-41(27-22-37)50-34-10-8-6-4-2/h11-28H,3-10,29-35H2,1-2H3
InChIKeyGSBGAZIDCYKXHP-UHFFFAOYSA-N
XLogP11.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.94
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4'-[(E)-3-(6-hexoxy-3-pyridinyl)prop-2-enyl]peroxy-3,3'-spirobi[1,2-dihydroindene]-4-yl] (E)-3-(6-hexoxy-3-pyridinyl)prop-2-enoate
CID 89221975
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
[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
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220

Frequently Asked Questions

What is the IUPAC name of [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate?
The IUPAC name of [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate (CID 72579362) is [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate?
The canonical SMILES for [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate is CCCCCCOc1ccc(C=CCOOc2cccc3c2C2(CC3)CCc3cccc(OC(=O)C=Cc4ccc(OCCCCCC)cc4)c32)cc1.
What is the InChIKey of [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate?
The InChIKey is GSBGAZIDCYKXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54O6/c1-3-5-7-9-33-49-40-24-19-36(20-25-40)14-13-35-51-53-43-18-12-16-39-30-32-47(46(39)43)31-29-38-15-11-17-42(45(38)47)52-44(48)28-23-37-21-26-41(27-22-37)50-34-10-8-6-4-2/h11-28H,3-10,29-35H2,1-2H3.
What are the key properties of [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate?
[4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate has a molecular weight of 714.94 g/mol, XLogP of 11.43, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4'-[3-(4-hexoxyphenyl)prop-2-enylperoxy]-3,3'-spirobi[1,2-dihydroindene]-4-yl] 3-(4-hexoxyphenyl)prop-2-enoate is sourced from PubChem (CID 72579362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).