methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate

C24H22O4S — CID 54041091

IUPACmethyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cc(SC)ccc2OCc2ccccc2)cc1O
InChIInChI=1S/C24H22O4S/c1-27-24(26)21-12-9-17(14-22(21)25)8-10-19-15-20(29-2)11-13-23(19)28-16-18-6-4-3-5-7-18/h3-15,25H,16H2,1-2H3
InChIKeyLMJXOKFZCFSGID-UHFFFAOYSA-N
MW406.50 g/mol
LogP5.65
Rot. Bonds7

About methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate

methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate (PubChem CID 54041091) has the molecular formula C24H22O4S and a molecular weight of 406.50 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate
PubChem CID54041091
Molecular FormulaC24H22O4S
Molecular Weight406.50 g/mol
Exact Mass406.12
IUPAC Namemethyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2cc(SC)ccc2OCc2ccccc2)cc1O
InChIInChI=1S/C24H22O4S/c1-27-24(26)21-12-9-17(14-22(21)25)8-10-19-15-20(29-2)11-13-23(19)28-16-18-6-4-3-5-7-18/h3-15,25H,16H2,1-2H3
InChIKeyLMJXOKFZCFSGID-UHFFFAOYSA-N
XLogP5.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 54000159
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 5-ethenyl-3-hydroxy-2-phenylmethoxybenzoate
CID 118992954
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
methyl 2-[2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 175426334
4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid
CID 70346049
methyl 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 163207609
methyl 5-acetyl-2,4-bis(phenylmethoxy)benzoate;methyl 5-acetyl-2,4-dihydroxybenzoate;bis(methyl 2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoate);methyl 2,4-dihydroxybenzoate
CID 159151999
methyl 2-hydroxy-4-[2-(2-methoxy-4-propylphenyl)ethenyl]benzoate
CID 67364154
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
CID 131711552

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate (CID 54041091) is methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate is COC(=O)c1ccc(C=Cc2cc(SC)ccc2OCc2ccccc2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate?
The InChIKey is LMJXOKFZCFSGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4S/c1-27-24(26)21-12-9-17(14-22(21)25)8-10-19-15-20(29-2)11-13-23(19)28-16-18-6-4-3-5-7-18/h3-15,25H,16H2,1-2H3.
What are the key properties of methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate?
methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate has a molecular weight of 406.50 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[2-(5-methylsulfanyl-2-phenylmethoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 54041091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).