1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione

C20H17ClF3NO4 — CID 146458836

IUPAC1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione
SMILESCCC(=O)CCC(=O)N1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C20H17ClF3NO4/c1-2-14(26)6-8-17(27)25-16-7-5-13(21)11-15(16)19(20(22,23)24,29-18(25)28)10-9-12-3-4-12/h5,7,11-12H,2-4,6,8H2,1H3
InChIKeyVOQZDUHNFZGLRM-UHFFFAOYSA-N
MW427.81 g/mol
LogP4.75
Rot. Bonds4

About 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione

1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione (PubChem CID 146458836) has the molecular formula C20H17ClF3NO4 and a molecular weight of 427.81 g/mol. Its IUPAC name is 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione.

Molecular Properties

Compound Name1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione
PubChem CID146458836
Molecular FormulaC20H17ClF3NO4
Molecular Weight427.81 g/mol
Exact Mass427.08
IUPAC Name1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione
SMILESCCC(=O)CCC(=O)N1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C20H17ClF3NO4/c1-2-14(26)6-8-17(27)25-16-7-5-13(21)11-15(16)19(20(22,23)24,29-18(25)28)10-9-12-3-4-12/h5,7,11-12H,2-4,6,8H2,1H3
InChIKeyVOQZDUHNFZGLRM-UHFFFAOYSA-N
XLogP4.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione?
The IUPAC name of 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione (CID 146458836) is 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione.
What is the SMILES notation for 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione?
The canonical SMILES for 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione is CCC(=O)CCC(=O)N1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21.
What is the InChIKey of 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione?
The InChIKey is VOQZDUHNFZGLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO4/c1-2-14(26)6-8-17(27)25-16-7-5-13(21)11-15(16)19(20(22,23)24,29-18(25)28)10-9-12-3-4-12/h5,7,11-12H,2-4,6,8H2,1H3.
What are the key properties of 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione?
1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione has a molecular weight of 427.81 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(2-cyclopropylethynyl)-2-oxo-4-(trifluoromethyl)-3,1-benzoxazin-1-yl]hexane-1,4-dione is sourced from PubChem (CID 146458836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).