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

C11H11ClO — CID 101396307

IUPAC1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
SMILESCOc1ccc(/C=C/C=C/Cl)cc1
InChIInChI=1S/C11H11ClO/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h2-9H,1H3/b4-2+,9-3+
InChIKeyXGECYHHFXDIUDU-QIAUARBPSA-N
MW194.66 g/mol
LogP3.46
Rot. Bonds3

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

1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene (PubChem CID 101396307) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
PubChem CID101396307
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
SMILESCOc1ccc(/C=C/C=C/Cl)cc1
InChIInChI=1S/C11H11ClO/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h2-9H,1H3/b4-2+,9-3+
InChIKeyXGECYHHFXDIUDU-QIAUARBPSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 53.46
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-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1,2-bis[(1E)-4-(4-methoxyphenyl)buta-1,3-dienyl]benzene
CID 53491376
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dien-1-ol
CID 2253109
1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
CID 10965272
(3E,5E)-6-(4-methoxyphenyl)hexa-1,3,5-trien-2-ol
CID 89171740
1-chloro-4-(4-chlorobuta-1,3-dienyl)benzene
CID 73211746
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
1-methoxy-4-prop-1-enylbenzene
CID 67322568
N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline
CID 59296852
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
1-[(Z)-2-bromoethenyl]-4-methoxybenzene
CID 6166616

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene?
The IUPAC name of 1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene (CID 101396307) is 1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene?
The canonical SMILES for 1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene is COc1ccc(/C=C/C=C/Cl)cc1.
What is the InChIKey of 1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene?
The InChIKey is XGECYHHFXDIUDU-QIAUARBPSA-N. The full InChI is InChI=1S/C11H11ClO/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h2-9H,1H3/b4-2+,9-3+.
What are the key properties of 1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene?
1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene has a molecular weight of 194.66 g/mol, XLogP of 3.46, 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-chlorobuta-1,3-dienyl]-4-methoxybenzene is sourced from PubChem (CID 101396307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).