6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid

C23H26O6 — CID 154074952

IUPAC6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
SMILESC=C(C)CCc1c(OC)cc(C=Cc2c(OC)cccc2OC)c(C(=O)O)c1O
InChIInChI=1S/C23H26O6/c1-14(2)9-11-17-20(29-5)13-15(21(22(17)24)23(25)26)10-12-16-18(27-3)7-6-8-19(16)28-4/h6-8,10,12-13,24H,1,9,11H2,2-5H3,(H,25,26)
InChIKeyQZWOBYXEKAZHKV-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.80
Rot. Bonds9

About 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid

6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid (PubChem CID 154074952) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid.

Molecular Properties

Compound Name6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
PubChem CID154074952
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
SMILESC=C(C)CCc1c(OC)cc(C=Cc2c(OC)cccc2OC)c(C(=O)O)c1O
InChIInChI=1S/C23H26O6/c1-14(2)9-11-17-20(29-5)13-15(21(22(17)24)23(25)26)10-12-16-18(27-3)7-6-8-19(16)28-4/h6-8,10,12-13,24H,1,9,11H2,2-5H3,(H,25,26)
InChIKeyQZWOBYXEKAZHKV-UHFFFAOYSA-N
XLogP4.80
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-3-(3-methylbut-3-enyl)benzoic acid
CID 154074948
2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(4-phenylbut-1-enyl)benzoic acid
CID 154074865
methyl 6-[(E)-2-(2-fluorophenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoate
CID 141383209
4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
CID 154076809
6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 141467904
methyl 4,6-dimethoxy-3-(3-methylbut-3-enyl)-2-(2-phenylethenyl)benzoate
CID 154074852
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid
CID 123394787
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid
CID 123629568
methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate
CID 154076825
methyl 2-[2-(2,6-dimethoxyphenyl)ethenyl]-6-hydroxy-4-methoxybenzoate
CID 154074888
2-[3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylethenyl)phenoxy]-2-oxoacetic acid
CID 154076826

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid?
The IUPAC name of 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid (CID 154074952) is 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid.
What is the SMILES notation for 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid?
The canonical SMILES for 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid is C=C(C)CCc1c(OC)cc(C=Cc2c(OC)cccc2OC)c(C(=O)O)c1O.
What is the InChIKey of 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid?
The InChIKey is QZWOBYXEKAZHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-14(2)9-11-17-20(29-5)13-15(21(22(17)24)23(25)26)10-12-16-18(27-3)7-6-8-19(16)28-4/h6-8,10,12-13,24H,1,9,11H2,2-5H3,(H,25,26).
What are the key properties of 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid?
6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-dimethoxyphenyl)ethenyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid is sourced from PubChem (CID 154074952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).