[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate

C36H34O10S2 — CID 59739137

IUPAC[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc(Sc2ccc(Sc3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)cc2)cc1)OC(=O)C=C
InChIInChI=1S/C36H34O10S2/c1-5-33(37)43-23-27(45-35(39)7-3)21-41-25-9-13-29(14-10-25)47-31-17-19-32(20-18-31)48-30-15-11-26(12-16-30)42-22-28(46-36(40)8-4)24-44-34(38)6-2/h5-20,27-28H,1-4,21-24H2
InChIKeyYMMDSCLSRMNYOD-UHFFFAOYSA-N
MW690.79 g/mol
LogP6.40
Rot. Bonds20

About [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate

[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 59739137) has the molecular formula C36H34O10S2 and a molecular weight of 690.79 g/mol. Its IUPAC name is [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID59739137
Molecular FormulaC36H34O10S2
Molecular Weight690.79 g/mol
Exact Mass690.16
IUPAC Name[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc(Sc2ccc(Sc3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)cc2)cc1)OC(=O)C=C
InChIInChI=1S/C36H34O10S2/c1-5-33(37)43-23-27(45-35(39)7-3)21-41-25-9-13-29(14-10-25)47-31-17-19-32(20-18-31)48-30-15-11-26(12-16-30)42-22-28(46-36(40)8-4)24-44-34(38)6-2/h5-20,27-28H,1-4,21-24H2
InChIKeyYMMDSCLSRMNYOD-UHFFFAOYSA-N
XLogP6.40
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
CID 126666524
[3-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]peroxycarbonyl-2-methylbut-3-enyl] prop-2-enoate
CID 126666525
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
[1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethylsulfanyl)-2-prop-2-enoyloxypropoxy]phenyl]sulfanylphenoxy]propan-2-yl] prop-2-enoate
CID 23389500
[3-[4-[2-(4-pentylphenyl)ethynyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 122417131
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate
CID 138702512
[1-(4-formylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 145121720
[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate
CID 118671524

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate (CID 59739137) is [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc(Sc2ccc(Sc3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)cc2)cc1)OC(=O)C=C.
What is the InChIKey of [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is YMMDSCLSRMNYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O10S2/c1-5-33(37)43-23-27(45-35(39)7-3)21-41-25-9-13-29(14-10-25)47-31-17-19-32(20-18-31)48-30-15-11-26(12-16-30)42-22-28(46-36(40)8-4)24-44-34(38)6-2/h5-20,27-28H,1-4,21-24H2.
What are the key properties of [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 690.79 g/mol, XLogP of 6.40, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 59739137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).