1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

C17H10ClF4NO4 — CID 90371112

IUPAC1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C17H10ClF4NO4/c18-10-2-1-7-23-15(10)12(25)5-4-11(24)9-3-6-13-14(8-9)27-17(21,22)16(19,20)26-13/h1-3,6-8H,4-5H2
InChIKeyZCLGTTUQCLQIQT-UHFFFAOYSA-N
MW403.72 g/mol
LogP4.54
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 90371112) has the molecular formula C17H10ClF4NO4 and a molecular weight of 403.72 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID90371112
Molecular FormulaC17H10ClF4NO4
Molecular Weight403.72 g/mol
Exact Mass403.02
IUPAC Name1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C17H10ClF4NO4/c18-10-2-1-7-23-15(10)12(25)5-4-11(24)9-3-6-13-14(8-9)27-17(21,22)16(19,20)26-13/h1-3,6-8H,4-5H2
InChIKeyZCLGTTUQCLQIQT-UHFFFAOYSA-N
XLogP4.54
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.72
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 90371112) is 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is ZCLGTTUQCLQIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4NO4/c18-10-2-1-7-23-15(10)12(25)5-4-11(24)9-3-6-13-14(8-9)27-17(21,22)16(19,20)26-13/h1-3,6-8H,4-5H2.
What are the key properties of 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 403.72 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90371112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).