[(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate

C32H30O3S — CID 11145452

IUPAC[(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate
SMILESCOCCCCC#C/C(=C\c1ccccc1)C(C#CCSc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C32H30O3S/c1-34-24-14-3-2-9-20-29(26-27-16-7-4-8-17-27)31(35-32(33)28-18-10-5-11-19-28)23-15-25-36-30-21-12-6-13-22-30/h4-8,10-13,16-19,21-22,26,31H,2-3,14,24-25H2,1H3/b29-26+
InChIKeyKFMMZAVCPDQMNB-PBBVDAKRSA-N
MW494.66 g/mol
LogP6.91
Rot. Bonds10

About [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate

[(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate (PubChem CID 11145452) has the molecular formula C32H30O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate.

Molecular Properties

Compound Name[(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate
PubChem CID11145452
Molecular FormulaC32H30O3S
Molecular Weight494.66 g/mol
Exact Mass494.19
IUPAC Name[(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate
SMILESCOCCCCC#C/C(=C\c1ccccc1)C(C#CCSc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C32H30O3S/c1-34-24-14-3-2-9-20-29(26-27-16-7-4-8-17-27)31(35-32(33)28-18-10-5-11-19-28)23-15-25-36-30-21-12-6-13-22-30/h4-8,10-13,16-19,21-22,26,31H,2-3,14,24-25H2,1H3/b29-26+
InChIKeyKFMMZAVCPDQMNB-PBBVDAKRSA-N
XLogP6.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5E)-5-benzylidene-4,11-dimethoxyundeca-2,6-diynyl]sulfanylbenzene
CID 15891796
[(5E)-5-benzylidene-4-ethoxy-11-methoxyundeca-2,6-diynyl]sulfanylbenzene
CID 15891797
[(5E)-5-[[2-(acetylsulfanylmethyl)phenyl]methylidene]-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] acetate
CID 11005844
[(2Z)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-ynyl] acetate
CID 100960434
(2E)-8-methoxy-1-phenyl-2-(4-phenylsulfanylbut-2-ynylidene)oct-3-yn-1-ol
CID 15891794
(4E)-10-methoxy-1-phenyl-4-[[2-(sulfanylmethyl)phenyl]methylidene]deca-1,5-diyn-3-ol
CID 10883666
(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol
CID 10904910
2-benzylidene-4-methoxybutanoic acid
CID 150039493
10-methoxydec-2-ynoic acid
CID 134919071
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
(E)-N-(2-methoxyethyl)-2,3-diphenylprop-2-enamide
CID 19174350
6-methylhept-4-ynyl benzoate
CID 123596224

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate?
The IUPAC name of [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate (CID 11145452) is [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate.
What is the SMILES notation for [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate?
The canonical SMILES for [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate is COCCCCC#C/C(=C\c1ccccc1)C(C#CCSc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate?
The InChIKey is KFMMZAVCPDQMNB-PBBVDAKRSA-N. The full InChI is InChI=1S/C32H30O3S/c1-34-24-14-3-2-9-20-29(26-27-16-7-4-8-17-27)31(35-32(33)28-18-10-5-11-19-28)23-15-25-36-30-21-12-6-13-22-30/h4-8,10-13,16-19,21-22,26,31H,2-3,14,24-25H2,1H3/b29-26+.
What are the key properties of [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate?
[(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate has a molecular weight of 494.66 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-benzylidene-11-methoxy-1-phenylsulfanylundeca-2,6-diyn-4-yl] benzoate is sourced from PubChem (CID 11145452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).