1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene

C16H8Cl2 — CID 11021985

IUPAC1-chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene
SMILESC1=CC(=CC(=C1)Cl)C#CC#CC2=CC(=CC=C2)Cl
InChIInChI=1S/C16H8Cl2/c17-15-9-3-7-13(11-15)5-1-2-6-14-8-4-10-16(18)12-14/h3-4,7-12H
InChIKeyMITHPMHKQKTKMM-UHFFFAOYSA-N
MW271.10 g/mol
LogP5.60
Rot. Bonds3

About 1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene

1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene (PubChem CID 11021985) has the molecular formula C16H8Cl2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 1-chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene
PubChem CID11021985
Molecular FormulaC16H8Cl2
Molecular Weight271.10 g/mol
Exact Mass270.00
IUPAC Name1-chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene
SMILESC1=CC(=CC(=C1)Cl)C#CC#CC2=CC(=CC=C2)Cl
InChIInChI=1S/C16H8Cl2/c17-15-9-3-7-13(11-15)5-1-2-6-14-8-4-10-16(18)12-14/h3-4,7-12H
InChIKeyMITHPMHKQKTKMM-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity360

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.10
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene (CID 11021985) is 1-chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene is C1=CC(=CC(=C1)Cl)C#CC#CC2=CC(=CC=C2)Cl.
What is the InChIKey of 1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene?
The InChIKey is MITHPMHKQKTKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2/c17-15-9-3-7-13(11-15)5-1-2-6-14-8-4-10-16(18)12-14/h3-4,7-12H.
What are the key properties of 1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene?
1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene has a molecular weight of 271.10 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Chloro-3-[4-(3-chlorophenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 11021985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).