[5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

C36H36O10S — CID 58444485

IUPAC[5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(SC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)cc3)o2)cc1
InChIInChI=1S/C36H36O10S/c1-3-31(37)43-25-7-5-23-41-29-15-9-27(10-16-29)13-19-33(39)45-35-21-22-36(46-35)47-34(40)20-14-28-11-17-30(18-12-28)42-24-6-8-26-44-32(38)4-2/h3-4,9-22H,1-2,5-8,23-26H2/b19-13+,20-14+
InChIKeyDXWHODLZUZVAMZ-IWGRKNQJSA-N
MW660.74 g/mol
LogP7.01
Rot. Bonds20

About [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

[5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (PubChem CID 58444485) has the molecular formula C36H36O10S and a molecular weight of 660.74 g/mol. Its IUPAC name is [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
PubChem CID58444485
Molecular FormulaC36H36O10S
Molecular Weight660.74 g/mol
Exact Mass660.20
IUPAC Name[5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(SC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)cc3)o2)cc1
InChIInChI=1S/C36H36O10S/c1-3-31(37)43-25-7-5-23-41-29-15-9-27(10-16-29)13-19-33(39)45-35-21-22-36(46-35)47-34(40)20-14-28-11-17-30(18-12-28)42-24-6-8-26-44-32(38)4-2/h3-4,9-22H,1-2,5-8,23-26H2/b19-13+,20-14+
InChIKeyDXWHODLZUZVAMZ-IWGRKNQJSA-N
XLogP7.01
TPSA127.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenoxy]propyl prop-2-enoate
CID 155241809
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
[5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 88902137
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 147423607
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59816708
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
cyclohexyl (E)-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 166880070

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The IUPAC name of [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (CID 58444485) is [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The canonical SMILES for [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(SC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)cc3)o2)cc1.
What is the InChIKey of [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The InChIKey is DXWHODLZUZVAMZ-IWGRKNQJSA-N. The full InChI is InChI=1S/C36H36O10S/c1-3-31(37)43-25-7-5-23-41-29-15-9-27(10-16-29)13-19-33(39)45-35-21-22-36(46-35)47-34(40)20-14-28-11-17-30(18-12-28)42-24-6-8-26-44-32(38)4-2/h3-4,9-22H,1-2,5-8,23-26H2/b19-13+,20-14+.
What are the key properties of [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
[5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate has a molecular weight of 660.74 g/mol, XLogP of 7.01, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 58444485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).