5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol

C21H25NO4 — CID 86342922

IUPAC5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(OC)c(/C=C/c2cc(O)c(CC=C(C)C)c(OC)c2)cn1
InChIInChI=1S/C21H25NO4/c1-14(2)6-9-17-18(23)10-15(11-20(17)25-4)7-8-16-13-22-21(26-5)12-19(16)24-3/h6-8,10-13,23H,9H2,1-5H3/b8-7+
InChIKeyRUPHXNZUYHTXBH-BQYQJAHWSA-N
MW355.43 g/mol
LogP4.49
Rot. Bonds7

About 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol

5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol (PubChem CID 86342922) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol.

Molecular Properties

Compound Name5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol
PubChem CID86342922
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol
SMILESCOc1cc(OC)c(/C=C/c2cc(O)c(CC=C(C)C)c(OC)c2)cn1
InChIInChI=1S/C21H25NO4/c1-14(2)6-9-17-18(23)10-15(11-20(17)25-4)7-8-16-13-22-21(26-5)12-19(16)24-3/h6-8,10-13,23H,9H2,1-5H3/b8-7+
InChIKeyRUPHXNZUYHTXBH-BQYQJAHWSA-N
XLogP4.49
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-2-(3-methylbut-2-enyl)phenol
CID 121371140
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 5281724
3-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)phenol
CID 78078052
3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-5-methoxy-4-(3-methylbut-2-enyl)phenol
CID 156540053
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol;5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-(3-methylbut-2-enyl)benzene-1,3-diol;4-[(E)-2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,2-diol
CID 160712889
5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 91064206
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoate
CID 86344234
5-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-bis(3-methylbut-2-enyl)benzene-1,3-diol
CID 132603681
2-[4-[2-[3-ethoxy-5-hydroxy-2-(3-methylbut-2-enyl)phenyl]ethenyl]-2-methoxyanilino]-2-oxoacetic acid
CID 156540031
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol?
The IUPAC name of 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol (CID 86342922) is 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol.
What is the SMILES notation for 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol?
The canonical SMILES for 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol is COc1cc(OC)c(/C=C/c2cc(O)c(CC=C(C)C)c(OC)c2)cn1.
What is the InChIKey of 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol?
The InChIKey is RUPHXNZUYHTXBH-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(2)6-9-17-18(23)10-15(11-20(17)25-4)7-8-16-13-22-21(26-5)12-19(16)24-3/h6-8,10-13,23H,9H2,1-5H3/b8-7+.
What are the key properties of 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol?
5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol has a molecular weight of 355.43 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4,6-dimethoxy-3-pyridinyl)ethenyl]-3-methoxy-2-(3-methylbut-2-enyl)phenol is sourced from PubChem (CID 86342922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).