1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene

C16H12Cl2 — CID 91804158

IUPAC1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene
SMILESC#CC(Cc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H12Cl2/c1-2-13(14-6-4-8-16(18)11-14)9-12-5-3-7-15(17)10-12/h1,3-8,10-11,13H,9H2
InChIKeyCKKJQDMUROHRDM-UHFFFAOYSA-N
MW275.18 g/mol
LogP4.95
Rot. Bonds3

About 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene

1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene (PubChem CID 91804158) has the molecular formula C16H12Cl2 and a molecular weight of 275.18 g/mol. Its IUPAC name is 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene
PubChem CID91804158
Molecular FormulaC16H12Cl2
Molecular Weight275.18 g/mol
Exact Mass274.03
IUPAC Name1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene
SMILESC#CC(Cc1cccc(Cl)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H12Cl2/c1-2-13(14-6-4-8-16(18)11-14)9-12-5-3-7-15(17)10-12/h1,3-8,10-11,13H,9H2
InChIKeyCKKJQDMUROHRDM-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(2-chloro-2-phenylethyl)benzene
CID 4737542
2-(3-chlorophenyl)-1-phenylethanamine;hydrochloride
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CID 79433698
1-(3-chlorophenyl)-N-methylpent-4-yn-2-amine
CID 62234060
2-(3-chlorophenyl)-3-pyridin-4-ylpropanenitrile
CID 82085002
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)propan-2-yl]propan-1-amine
CID 43694879
1-(3-chlorophenyl)-2-(3-fluorophenyl)ethanol
CID 60798270
2-(3-bromophenyl)-1-(3-chlorophenyl)ethanol
CID 60797873
2-[1-(3-chlorophenyl)prop-2-ynoxy]ethanol
CID 174923221
2-(3-chlorophenyl)-1-[3-(difluoromethyl)phenyl]ethanol
CID 115527783
1-(3-chlorophenyl)prop-2-ynylhydrazine
CID 105194623
2-(3-chlorophenyl)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 79442808

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene?
The IUPAC name of 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene (CID 91804158) is 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene.
What is the SMILES notation for 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene?
The canonical SMILES for 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene is C#CC(Cc1cccc(Cl)c1)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene?
The InChIKey is CKKJQDMUROHRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2/c1-2-13(14-6-4-8-16(18)11-14)9-12-5-3-7-15(17)10-12/h1,3-8,10-11,13H,9H2.
What are the key properties of 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene?
1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene has a molecular weight of 275.18 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene is sourced from PubChem (CID 91804158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).