1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene

C18H17Br — CID 121277421

IUPAC1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene
SMILESC=C(/C=C/c1ccccc1CC)c1ccc(Br)cc1
InChIInChI=1S/C18H17Br/c1-3-15-6-4-5-7-17(15)9-8-14(2)16-10-12-18(19)13-11-16/h4-13H,2-3H2,1H3/b9-8+
InChIKeyLCTHAKJEOVRNAA-CMDGGOBGSA-N
MW313.24 g/mol
LogP5.74
Rot. Bonds4

About 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene

1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene (PubChem CID 121277421) has the molecular formula C18H17Br and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene
PubChem CID121277421
Molecular FormulaC18H17Br
Molecular Weight313.24 g/mol
Exact Mass312.05
IUPAC Name1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene
SMILESC=C(/C=C/c1ccccc1CC)c1ccc(Br)cc1
InChIInChI=1S/C18H17Br/c1-3-15-6-4-5-7-17(15)9-8-14(2)16-10-12-18(19)13-11-16/h4-13H,2-3H2,1H3/b9-8+
InChIKeyLCTHAKJEOVRNAA-CMDGGOBGSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.24
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene?
The IUPAC name of 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene (CID 121277421) is 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene is C=C(/C=C/c1ccccc1CC)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene?
The InChIKey is LCTHAKJEOVRNAA-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17Br/c1-3-15-6-4-5-7-17(15)9-8-14(2)16-10-12-18(19)13-11-16/h4-13H,2-3H2,1H3/b9-8+.
What are the key properties of 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene?
1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene has a molecular weight of 313.24 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3E)-4-(2-ethylphenyl)buta-1,3-dien-2-yl]benzene is sourced from PubChem (CID 121277421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).