1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene

C16H13Cl3 — CID 135204459

IUPAC1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene
SMILESClCCC=C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C16H13Cl3/c17-11-5-8-12(13-6-1-3-9-15(13)18)14-7-2-4-10-16(14)19/h1-4,6-10H,5,11H2
InChIKeyVUCHDTQCFZMHLT-UHFFFAOYSA-N
MW311.64 g/mol
LogP6.05
Rot. Bonds4

About 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene

1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene (PubChem CID 135204459) has the molecular formula C16H13Cl3 and a molecular weight of 311.64 g/mol. Its IUPAC name is 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene
PubChem CID135204459
Molecular FormulaC16H13Cl3
Molecular Weight311.64 g/mol
Exact Mass310.01
IUPAC Name1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene
SMILESClCCC=C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C16H13Cl3/c17-11-5-8-12(13-6-1-3-9-15(13)18)14-7-2-4-10-16(14)19/h1-4,6-10H,5,11H2
InChIKeyVUCHDTQCFZMHLT-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.64
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene?
The IUPAC name of 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene (CID 135204459) is 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene.
What is the SMILES notation for 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene?
The canonical SMILES for 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene is ClCCC=C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene?
The InChIKey is VUCHDTQCFZMHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3/c17-11-5-8-12(13-6-1-3-9-15(13)18)14-7-2-4-10-16(14)19/h1-4,6-10H,5,11H2.
What are the key properties of 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene?
1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene has a molecular weight of 311.64 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[4-chloro-1-(2-chlorophenyl)but-1-enyl]benzene is sourced from PubChem (CID 135204459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).