propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride

C16H19Cl2FN2O4 — CID 110192874

IUPACpropan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride
SMILESCC(C)OC(=O)c1cc(N2C[NH+]3CCOCC3C2=O)c(F)cc1Cl.[Cl-]
InChIInChI=1S/C16H18ClFN2O4.ClH/c1-9(2)24-16(22)10-5-13(12(18)6-11(10)17)20-8-19-3-4-23-7-14(19)15(20)21;/h5-6,9,14H,3-4,7-8H2,1-2H3;1H
InChIKeyPDAIKTZHIPCFLY-UHFFFAOYSA-N
MW393.24 g/mol
LogP-2.36
Rot. Bonds3

About propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride

propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride (PubChem CID 110192874) has the molecular formula C16H19Cl2FN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride
PubChem CID110192874
Molecular FormulaC16H19Cl2FN2O4
Molecular Weight393.24 g/mol
Exact Mass392.07
IUPAC Namepropan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride
SMILESCC(C)OC(=O)c1cc(N2C[NH+]3CCOCC3C2=O)c(F)cc1Cl.[Cl-]
InChIInChI=1S/C16H18ClFN2O4.ClH/c1-9(2)24-16(22)10-5-13(12(18)6-11(10)17)20-8-19-3-4-23-7-14(19)15(20)21;/h5-6,9,14H,3-4,7-8H2,1-2H3;1H
InChIKeyPDAIKTZHIPCFLY-UHFFFAOYSA-N
XLogP-2.36
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride with MolForge

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Related Compounds

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CID 110192760
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methyl 3-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoyl]-2-oxo-1,3-oxazolidine-4-carboxylate
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propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
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propan-2-yl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride?
The IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride (CID 110192874) is propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride.
What is the SMILES notation for propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride?
The canonical SMILES for propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride is CC(C)OC(=O)c1cc(N2C[NH+]3CCOCC3C2=O)c(F)cc1Cl.[Cl-].
What is the InChIKey of propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride?
The InChIKey is PDAIKTZHIPCFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O4.ClH/c1-9(2)24-16(22)10-5-13(12(18)6-11(10)17)20-8-19-3-4-23-7-14(19)15(20)21;/h5-6,9,14H,3-4,7-8H2,1-2H3;1H.
What are the key properties of propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride?
propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride has a molecular weight of 393.24 g/mol, XLogP of -2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-fluoro-5-(1-oxo-3,4,5,6,8,8a-hexahydroimidazo[5,1-c][1,4]oxazin-4-ium-2-yl)benzoate chloride is sourced from PubChem (CID 110192874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).