ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate

C20H18O4S — CID 54733804

IUPACethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C(/O)C(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H18O4S/c1-2-24-20(23)18(25-16-11-7-4-8-12-16)14-13-17(21)19(22)15-9-5-3-6-10-15/h3-14,21H,2H2,1H3/b17-13-,18-14+
InChIKeyMFIOCXVWAYSHSP-SIJTWYJSSA-N
MW354.43 g/mol
LogP4.55
Rot. Bonds7

About ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate

ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate (PubChem CID 54733804) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate
PubChem CID54733804
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Nameethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C(/O)C(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H18O4S/c1-2-24-20(23)18(25-16-11-7-4-8-12-16)14-13-17(21)19(22)15-9-5-3-6-10-15/h3-14,21H,2H2,1H3/b17-13-,18-14+
InChIKeyMFIOCXVWAYSHSP-SIJTWYJSSA-N
XLogP4.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate (CID 54733804) is ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate is CCOC(=O)/C(=C\C=C(/O)C(=O)c1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate?
The InChIKey is MFIOCXVWAYSHSP-SIJTWYJSSA-N. The full InChI is InChI=1S/C20H18O4S/c1-2-24-20(23)18(25-16-11-7-4-8-12-16)14-13-17(21)19(22)15-9-5-3-6-10-15/h3-14,21H,2H2,1H3/b17-13-,18-14+.
What are the key properties of ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate?
ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate has a molecular weight of 354.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-5-hydroxy-6-oxo-6-phenyl-2-phenylsulfanylhexa-2,4-dienoate is sourced from PubChem (CID 54733804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).