ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate

C19H18O3S — CID 54733812

IUPACethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C(/O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H18O3S/c1-2-22-19(21)18(23-16-11-7-4-8-12-16)14-13-17(20)15-9-5-3-6-10-15/h3-14,20H,2H2,1H3/b17-13-,18-14+
InChIKeyPAPDDXWBRXLVBC-SIJTWYJSSA-N
MW326.42 g/mol
LogP4.82
Rot. Bonds6

About ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate

ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate (PubChem CID 54733812) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate
PubChem CID54733812
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Nameethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C(/O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H18O3S/c1-2-22-19(21)18(23-16-11-7-4-8-12-16)14-13-17(20)15-9-5-3-6-10-15/h3-14,20H,2H2,1H3/b17-13-,18-14+
InChIKeyPAPDDXWBRXLVBC-SIJTWYJSSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-hydroxy-6-phenyl-3-{[2-(propan-2-yl)phenyl]sulfanyl}-2H-pyran-2-one
CID 54681318
4-hydroxy-3-[3-methyl-1-(phenylsulfanyl)butyl]-6-phenyl-2H-pyran-2-one
CID 54681208
3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681210
C-3-substituted Pyran-2-one 7
CID 54681416
4-hydroxy-3-[(2-methylphenyl)sulfanyl]-6-phenyl-2H-pyran-2-one
CID 54681423
3-[(2-tert-butylphenyl)sulfanyl]-4-hydroxy-6-(3-methylphenyl)-2H-pyran-2-one
CID 54689060
4-hydroxy-6-phenyl-3-[(2-phenylethyl)sulfanyl]-2H-pyran-2-one
CID 54681207
4-hydroxy-6-phenyl-3-(phenylsulfanyl)-2H-pyran-2-one
CID 54689058
3-(benzylsulfanyl)-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54689059
4-Hydroxy-3-(5-methyl-2-propan-2-ylphenyl)sulfanyl-6-phenylpyran-2-one
CID 54681197
4-Hydroxy-3-(2-isopropyl-phenylsulfanyl)-6-m-tolyl-pyran-2-one
CID 54681293
4-hydroxy-2,2-diphenyl-5-phenylsulfanyl-3H-pyran-6-one
CID 54688986

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate (CID 54733812) is ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate is CCOC(=O)/C(=C\C=C(/O)c1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate?
The InChIKey is PAPDDXWBRXLVBC-SIJTWYJSSA-N. The full InChI is InChI=1S/C19H18O3S/c1-2-22-19(21)18(23-16-11-7-4-8-12-16)14-13-17(20)15-9-5-3-6-10-15/h3-14,20H,2H2,1H3/b17-13-,18-14+.
What are the key properties of ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate?
ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate has a molecular weight of 326.42 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-5-hydroxy-5-phenyl-2-phenylsulfanylpenta-2,4-dienoate is sourced from PubChem (CID 54733812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).