5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol

C11H9Cl3O2 — CID 71338635

IUPAC5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol
SMILESOCC#CC(O)(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl3O2/c12-7-11(16,4-1-5-15)9-3-2-8(13)6-10(9)14/h2-3,6,15-16H,5,7H2
InChIKeyFNABAHZPVBTUGQ-UHFFFAOYSA-N
MW279.55 g/mol
LogP2.42
Rot. Bonds2

About 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol

5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol (PubChem CID 71338635) has the molecular formula C11H9Cl3O2 and a molecular weight of 279.55 g/mol. Its IUPAC name is 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol.

Molecular Properties

Compound Name5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol
PubChem CID71338635
Molecular FormulaC11H9Cl3O2
Molecular Weight279.55 g/mol
Exact Mass277.97
IUPAC Name5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol
SMILESOCC#CC(O)(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl3O2/c12-7-11(16,4-1-5-15)9-3-2-8(13)6-10(9)14/h2-3,6,15-16H,5,7H2
InChIKeyFNABAHZPVBTUGQ-UHFFFAOYSA-N
XLogP2.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol
CID 150715278
1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol
CID 13259983
1-chloro-2-(2,4-dichlorophenyl)penta-3,4-dien-2-ol
CID 121222745
2-(2,4-dichlorophenyl)propan-2-ol
CID 67803482
1-chloro-2-(2,4-dichlorophenyl)-3-trimethylsilylpropan-2-ol
CID 19086773
1,4,5-trichloro-2-(2,4-dichlorophenyl)pentan-2-ol
CID 19763618
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol
CID 101407238
2-(2,4-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83957607
4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol
CID 126693466
2-(2,4-dichlorophenyl)-2-prop-2-enylpent-4-enenitrile
CID 117060904
CID 69435849
CID 69435849
(E)-2-(2,4-dichlorophenyl)pent-3-en-2-ol
CID 163987382

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol?
The IUPAC name of 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol (CID 71338635) is 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol.
What is the SMILES notation for 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol?
The canonical SMILES for 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol is OCC#CC(O)(CCl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol?
The InChIKey is FNABAHZPVBTUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O2/c12-7-11(16,4-1-5-15)9-3-2-8(13)6-10(9)14/h2-3,6,15-16H,5,7H2.
What are the key properties of 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol?
5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol has a molecular weight of 279.55 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol is sourced from PubChem (CID 71338635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).