methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate

C19H20O6S — CID 169458360

IUPACmethyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C=CCSC(C)=O)cc2OC)o1
InChIInChI=1S/C19H20O6S/c1-13(20)26-10-4-5-14-6-8-16(18(11-14)22-2)24-12-15-7-9-17(25-15)19(21)23-3/h4-9,11H,10,12H2,1-3H3
InChIKeyWIOUOOVHHQCINT-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.95
Rot. Bonds8

About methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 169458360) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate
PubChem CID169458360
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Namemethyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C=CCSC(C)=O)cc2OC)o1
InChIInChI=1S/C19H20O6S/c1-13(20)26-10-4-5-14-6-8-16(18(11-14)22-2)24-12-15-7-9-17(25-15)19(21)23-3/h4-9,11H,10,12H2,1-3H3
InChIKeyWIOUOOVHHQCINT-UHFFFAOYSA-N
XLogP3.95
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7654003
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
methyl 5-[(2-ethoxy-4-methanehydrazonoylphenoxy)methyl]furan-2-carboxylate
CID 78678985
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 47013724
methyl 5-[[2-methoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 9015156
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
methyl 5-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7726518
methyl 5-[[4-[[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3932691
methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913563
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 169458360) is methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C=CCSC(C)=O)cc2OC)o1.
What is the InChIKey of methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The InChIKey is WIOUOOVHHQCINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S/c1-13(20)26-10-4-5-14-6-8-16(18(11-14)22-2)24-12-15-7-9-17(25-15)19(21)23-3/h4-9,11H,10,12H2,1-3H3.
What are the key properties of methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate?
methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 169458360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).