methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate

C26H30O4S2 — CID 11984275

IUPACmethyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
SMILESCOC(=O)/C(=C/CCc1ccccc1)CSSC/C(=C\CCc1ccccc1)C(=O)OC
InChIInChI=1S/C26H30O4S2/c1-29-25(27)23(17-9-15-21-11-5-3-6-12-21)19-31-32-20-24(26(28)30-2)18-10-16-22-13-7-4-8-14-22/h3-8,11-14,17-18H,9-10,15-16,19-20H2,1-2H3/b23-17+,24-18+
InChIKeyBGFWQQUMAURUSH-GJHDBBOXSA-N
MW470.66 g/mol
LogP5.83
Rot. Bonds13

About methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate

methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate (PubChem CID 11984275) has the molecular formula C26H30O4S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
PubChem CID11984275
Molecular FormulaC26H30O4S2
Molecular Weight470.66 g/mol
Exact Mass470.16
IUPAC Namemethyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
SMILESCOC(=O)/C(=C/CCc1ccccc1)CSSC/C(=C\CCc1ccccc1)C(=O)OC
InChIInChI=1S/C26H30O4S2/c1-29-25(27)23(17-9-15-21-11-5-3-6-12-21)19-31-32-20-24(26(28)30-2)18-10-16-22-13-7-4-8-14-22/h3-8,11-14,17-18H,9-10,15-16,19-20H2,1-2H3/b23-17+,24-18+
InChIKeyBGFWQQUMAURUSH-GJHDBBOXSA-N
XLogP5.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424
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CID 162347431
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
methyl (E)-2-benzyloct-2-enoate
CID 11010254
methyl (E)-5-phenyl-2-[4-(trifluoromethyl)phenyl]pent-2-enoate
CID 177485671
2-(hydroxymethyl)-5-phenylpent-2-enoic acid
CID 70470886
dimethyl (E)-2-benzyloct-2-enedioate
CID 134955022
methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate
CID 132595570
methyl (Z)-2-ethyl-4-(4-phenylbutan-2-ylamino)but-2-enoate
CID 103246045
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate?
The IUPAC name of methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate (CID 11984275) is methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate?
The canonical SMILES for methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate is COC(=O)/C(=C/CCc1ccccc1)CSSC/C(=C\CCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate?
The InChIKey is BGFWQQUMAURUSH-GJHDBBOXSA-N. The full InChI is InChI=1S/C26H30O4S2/c1-29-25(27)23(17-9-15-21-11-5-3-6-12-21)19-31-32-20-24(26(28)30-2)18-10-16-22-13-7-4-8-14-22/h3-8,11-14,17-18H,9-10,15-16,19-20H2,1-2H3/b23-17+,24-18+.
What are the key properties of methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate?
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate has a molecular weight of 470.66 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate is sourced from PubChem (CID 11984275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).