2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran

C17H18O2 — CID 142254460

IUPAC2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran
SMILESC/C=C\C(=C/C=C/c1cc2cc(C)ccc2o1)OC
InChIInChI=1S/C17H18O2/c1-4-6-15(18-3)7-5-8-16-12-14-11-13(2)9-10-17(14)19-16/h4-12H,1-3H3/b6-4-,8-5+,15-7+
InChIKeyQPLYTCYIJJIFFS-ZAYYWFBMSA-N
MW254.33 g/mol
LogP4.86
Rot. Bonds4

About 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran

2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran (PubChem CID 142254460) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran.

Molecular Properties

Compound Name2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran
PubChem CID142254460
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran
SMILESC/C=C\C(=C/C=C/c1cc2cc(C)ccc2o1)OC
InChIInChI=1S/C17H18O2/c1-4-6-15(18-3)7-5-8-16-12-14-11-13(2)9-10-17(14)19-16/h4-12H,1-3H3/b6-4-,8-5+,15-7+
InChIKeyQPLYTCYIJJIFFS-ZAYYWFBMSA-N
XLogP4.86
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran?
The IUPAC name of 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran (CID 142254460) is 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran.
What is the SMILES notation for 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran?
The canonical SMILES for 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran is C/C=C\C(=C/C=C/c1cc2cc(C)ccc2o1)OC.
What is the InChIKey of 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran?
The InChIKey is QPLYTCYIJJIFFS-ZAYYWFBMSA-N. The full InChI is InChI=1S/C17H18O2/c1-4-6-15(18-3)7-5-8-16-12-14-11-13(2)9-10-17(14)19-16/h4-12H,1-3H3/b6-4-,8-5+,15-7+.
What are the key properties of 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran?
2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran has a molecular weight of 254.33 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-5-methyl-1-benzofuran is sourced from PubChem (CID 142254460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).