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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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).