methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate

C20H22O4S — CID 123638815

IUPACmethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate
SMILESCOC(=O)c1c(C=Cc2cccs2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C20H22O4S/c1-13(2)7-10-16-17(23-3)12-14(8-9-15-6-5-11-25-15)18(19(16)21)20(22)24-4/h5-9,11-12,21H,10H2,1-4H3
InChIKeyWFQYCNWIBWEMEK-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.93
Rot. Bonds6

About methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate (PubChem CID 123638815) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate
PubChem CID123638815
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate
SMILESCOC(=O)c1c(C=Cc2cccs2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C20H22O4S/c1-13(2)7-10-16-17(23-3)12-14(8-9-15-6-5-11-25-15)18(19(16)21)20(22)24-4/h5-9,11-12,21H,10H2,1-4H3
InChIKeyWFQYCNWIBWEMEK-UHFFFAOYSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate?
The IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate (CID 123638815) is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate is COC(=O)c1c(C=Cc2cccs2)cc(OC)c(CC=C(C)C)c1O.
What is the InChIKey of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate?
The InChIKey is WFQYCNWIBWEMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-13(2)7-10-16-17(23-3)12-14(8-9-15-6-5-11-25-15)18(19(16)21)20(22)24-4/h5-9,11-12,21H,10H2,1-4H3.
What are the key properties of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate?
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate has a molecular weight of 358.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate is sourced from PubChem (CID 123638815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).