5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran

C13H12O2 — CID 177430255

IUPAC5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran
SMILESC=C(/C=C\c1ccc2occc2c1)OC
InChIInChI=1S/C13H12O2/c1-10(14-2)3-4-11-5-6-13-12(9-11)7-8-15-13/h3-9H,1H2,2H3/b4-3-
InChIKeyNAIXCZPAQZBEBF-ARJAWSKDSA-N
MW200.24 g/mol
LogP3.61
Rot. Bonds3

About 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran

5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran (PubChem CID 177430255) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran.

Molecular Properties

Compound Name5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran
PubChem CID177430255
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran
SMILESC=C(/C=C\c1ccc2occc2c1)OC
InChIInChI=1S/C13H12O2/c1-10(14-2)3-4-11-5-6-13-12(9-11)7-8-15-13/h3-9H,1H2,2H3/b4-3-
InChIKeyNAIXCZPAQZBEBF-ARJAWSKDSA-N
XLogP3.61
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 53.61
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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Related Compounds

4-[(1E)-3-methoxybuta-1,3-dienyl]phenol
CID 144568960
N-[3-(1-benzofuran-5-yl)prop-2-enyl]acetamide
CID 169465575
3-(1-benzofuran-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142655195
[(1Z)-3-methoxybuta-1,3-dienyl]benzene
CID 24972289
5-hex-1-enyl-1-benzofuran
CID 57039277
methane;5-methoxy-1-benzofuran
CID 160759261
5-(2-nitroethenyl)-1-benzofuran
CID 142472915
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
5-(3-azidoprop-1-enyl)-1-benzofuran
CID 169461862
1-benzofuran-5-ol
CID 11651159
benzyl N-[4-(1-benzofuran-5-yl)but-3-enyl]carbamate
CID 170494167
3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one
CID 69201931

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran?
The IUPAC name of 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran (CID 177430255) is 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran.
What is the SMILES notation for 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran?
The canonical SMILES for 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran is C=C(/C=C\c1ccc2occc2c1)OC.
What is the InChIKey of 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran?
The InChIKey is NAIXCZPAQZBEBF-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H12O2/c1-10(14-2)3-4-11-5-6-13-12(9-11)7-8-15-13/h3-9H,1H2,2H3/b4-3-.
What are the key properties of 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran?
5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran has a molecular weight of 200.24 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-3-methoxybuta-1,3-dienyl]-1-benzofuran is sourced from PubChem (CID 177430255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).