1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol

C17H18ClFO2 — CID 142726648

IUPAC1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol
SMILESCCCCCC(O)C#CC#CC(O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClFO2/c1-2-3-4-7-14(20)8-5-6-9-17(21)15-11-10-13(19)12-16(15)18/h10-12,14,17,20-21H,2-4,7H2,1H3
InChIKeyQTAAZVSNSWTSAM-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.46
Rot. Bonds5

About 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol

1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol (PubChem CID 142726648) has the molecular formula C17H18ClFO2 and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol
PubChem CID142726648
Molecular FormulaC17H18ClFO2
Molecular Weight308.78 g/mol
Exact Mass308.10
IUPAC Name1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol
SMILESCCCCCC(O)C#CC#CC(O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClFO2/c1-2-3-4-7-14(20)8-5-6-9-17(21)15-11-10-13(19)12-16(15)18/h10-12,14,17,20-21H,2-4,7H2,1H3
InChIKeyQTAAZVSNSWTSAM-UHFFFAOYSA-N
XLogP3.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol (CID 142726648) is 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol is CCCCCC(O)C#CC#CC(O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol?
The InChIKey is QTAAZVSNSWTSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO2/c1-2-3-4-7-14(20)8-5-6-9-17(21)15-11-10-13(19)12-16(15)18/h10-12,14,17,20-21H,2-4,7H2,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol?
1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol has a molecular weight of 308.78 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)undeca-2,4-diyne-1,6-diol is sourced from PubChem (CID 142726648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).