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

C22H26O4 — CID 71627005

IUPACmethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
SMILESCOC(=O)c1c(CCc2ccccc2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C22H26O4/c1-15(2)10-13-18-19(25-3)14-17(20(21(18)23)22(24)26-4)12-11-16-8-6-5-7-9-16/h5-10,14,23H,11-13H2,1-4H3
InChIKeyZYTPTKITWGRTDF-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.48
Rot. Bonds7

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

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate (PubChem CID 71627005) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
PubChem CID71627005
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
SMILESCOC(=O)c1c(CCc2ccccc2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C22H26O4/c1-15(2)10-13-18-19(25-3)14-17(20(21(18)23)22(24)26-4)12-11-16-8-6-5-7-9-16/h5-10,14,23H,11-13H2,1-4H3
InChIKeyZYTPTKITWGRTDF-UHFFFAOYSA-N
XLogP4.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
CID 155520441
methyl 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 127031427
ethyl 4-methoxy-2-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71680962
methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
CID 156779976
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 141449050
methyl 6-[(E)-1,4-diphenylpent-1-en-3-yl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
CID 71626259
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-thiophen-2-ylethenyl)benzoate
CID 123638815
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
CID 171342319
ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
CID 142469217
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
The IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate (CID 71627005) is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate is COC(=O)c1c(CCc2ccccc2)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-phenylethyl)benzoate?
The InChIKey is ZYTPTKITWGRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-15(2)10-13-18-19(25-3)14-17(20(21(18)23)22(24)26-4)12-11-16-8-6-5-7-9-16/h5-10,14,23H,11-13H2,1-4H3.
What are the key properties of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate?
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate has a molecular weight of 354.45 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate is sourced from PubChem (CID 71627005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).