1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene

C11H11BrO — CID 177481549

IUPAC1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene
SMILESCOc1ccccc1/C=C/C=C/Br
InChIInChI=1S/C11H11BrO/c1-13-11-8-3-2-6-10(11)7-4-5-9-12/h2-9H,1H3/b7-4+,9-5+
InChIKeyMFDFPGMMUPGQOY-XCIOYXGDSA-N
MW239.11 g/mol
LogP3.62
Rot. Bonds3

About 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene

1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene (PubChem CID 177481549) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene
PubChem CID177481549
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene
SMILESCOc1ccccc1/C=C/C=C/Br
InChIInChI=1S/C11H11BrO/c1-13-11-8-3-2-6-10(11)7-4-5-9-12/h2-9H,1H3/b7-4+,9-5+
InChIKeyMFDFPGMMUPGQOY-XCIOYXGDSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoroethenyl)-2-methoxybenzene
CID 134862998
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(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969
1-[(Z)-but-1-en-3-ynyl]-2-methoxybenzene
CID 101454331
1-(3,3-dichloroprop-1-enyl)-2-methoxybenzene
CID 118255170
1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene
CID 10709219
4-(2-methoxyphenyl)but-3-en-2-ol
CID 72800651
1-methoxy-2-(2-methylsulfonylethenyl)benzene
CID 71427432
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
2-[2,6-bis[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]pyridin-1-ium-1-yl]ethanamine
CID 23728459
2-[(E)-2-(2-methoxyphenyl)ethenyl]pyridine
CID 127035001

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene?
The IUPAC name of 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene (CID 177481549) is 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene.
What is the SMILES notation for 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene?
The canonical SMILES for 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene is COc1ccccc1/C=C/C=C/Br.
What is the InChIKey of 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene?
The InChIKey is MFDFPGMMUPGQOY-XCIOYXGDSA-N. The full InChI is InChI=1S/C11H11BrO/c1-13-11-8-3-2-6-10(11)7-4-5-9-12/h2-9H,1H3/b7-4+,9-5+.
What are the key properties of 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene?
1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene has a molecular weight of 239.11 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene is sourced from PubChem (CID 177481549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).