[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate

C36H34O6S3 — CID 23111056

IUPAC[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccccc1)CSc1ccc(Sc2ccc(SCC(COc3ccccc3)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C36H34O6S3/c1-3-35(37)41-29(23-39-27-11-7-5-8-12-27)25-43-31-15-19-33(20-16-31)45-34-21-17-32(18-22-34)44-26-30(42-36(38)4-2)24-40-28-13-9-6-10-14-28/h3-22,29-30H,1-2,23-26H2
InChIKeyOGYMXLAMKFMOBD-UHFFFAOYSA-N
MW658.86 g/mol
LogP8.38
Rot. Bonds18

About [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate

[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate (PubChem CID 23111056) has the molecular formula C36H34O6S3 and a molecular weight of 658.86 g/mol. Its IUPAC name is [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
PubChem CID23111056
Molecular FormulaC36H34O6S3
Molecular Weight658.86 g/mol
Exact Mass658.15
IUPAC Name[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1ccccc1)CSc1ccc(Sc2ccc(SCC(COc3ccccc3)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C36H34O6S3/c1-3-35(37)41-29(23-39-27-11-7-5-8-12-27)25-43-31-15-19-33(20-16-31)45-34-21-17-32(18-22-34)44-26-30(42-36(38)4-2)24-40-28-13-9-6-10-14-28/h3-22,29-30H,1-2,23-26H2
InChIKeyOGYMXLAMKFMOBD-UHFFFAOYSA-N
XLogP8.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.86
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfonylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23110995
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
(Z)-4-[1-[4-[4-[2-[(Z)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 59914348
(E)-4-[1-[4-[4-[2-[(E)-3-carboxyprop-2-enoyl]oxy-3-phenylsulfanylpropoxy]phenyl]sulfanylphenoxy]-3-phenylsulfanylpropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 23389959
[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 23389656
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
[1-[4-[4-methyl-2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]pentan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 23389637
[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
[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
(1-hydroxy-2-phenoxyethyl) prop-2-enoate
CID 66615997
4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
CID 126666524
[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038

Frequently Asked Questions

What is the IUPAC name of [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate?
The IUPAC name of [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate (CID 23111056) is [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate?
The canonical SMILES for [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1ccccc1)CSc1ccc(Sc2ccc(SCC(COc3ccccc3)OC(=O)C=C)cc2)cc1.
What is the InChIKey of [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate?
The InChIKey is OGYMXLAMKFMOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O6S3/c1-3-35(37)41-29(23-39-27-11-7-5-8-12-27)25-43-31-15-19-33(20-16-31)45-34-21-17-32(18-22-34)44-26-30(42-36(38)4-2)24-40-28-13-9-6-10-14-28/h3-22,29-30H,1-2,23-26H2.
What are the key properties of [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate?
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate has a molecular weight of 658.86 g/mol, XLogP of 8.38, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate is sourced from PubChem (CID 23111056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).