4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol

C12H9Cl2FO2 — CID 89286116

IUPAC4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol
SMILESC=C(F)C(O)(C#CCO)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H9Cl2FO2/c1-8(15)12(17,3-2-4-16)9-5-10(13)7-11(14)6-9/h5-7,16-17H,1,4H2
InChIKeyMCHGRPZLQZWGNY-UHFFFAOYSA-N
MW275.11 g/mol
LogP2.66
Rot. Bonds2

About 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol

4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol (PubChem CID 89286116) has the molecular formula C12H9Cl2FO2 and a molecular weight of 275.11 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol
PubChem CID89286116
Molecular FormulaC12H9Cl2FO2
Molecular Weight275.11 g/mol
Exact Mass274.00
IUPAC Name4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol
SMILESC=C(F)C(O)(C#CCO)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H9Cl2FO2/c1-8(15)12(17,3-2-4-16)9-5-10(13)7-11(14)6-9/h5-7,16-17H,1,4H2
InChIKeyMCHGRPZLQZWGNY-UHFFFAOYSA-N
XLogP2.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol?
The IUPAC name of 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol (CID 89286116) is 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol?
The canonical SMILES for 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol is C=C(F)C(O)(C#CCO)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol?
The InChIKey is MCHGRPZLQZWGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FO2/c1-8(15)12(17,3-2-4-16)9-5-10(13)7-11(14)6-9/h5-7,16-17H,1,4H2.
What are the key properties of 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol?
4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol has a molecular weight of 275.11 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol is sourced from PubChem (CID 89286116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).