methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate

C17H15FO4 — CID 3070553

IUPACmethyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
SMILESCOC(=O)[C@H]1Oc2ccc(F)cc2[C@](C)(c2ccccc2)O1
InChIInChI=1S/C17H15FO4/c1-17(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)21-16(22-17)15(19)20-2/h3-10,16H,1-2H3/t16-,17-/m0/s1
InChIKeyQUQFGOUEVDXOBK-IRXDYDNUSA-N
MW302.30 g/mol
LogP3.00
Rot. Bonds2

About methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate

methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate (PubChem CID 3070553) has the molecular formula C17H15FO4 and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
PubChem CID3070553
Molecular FormulaC17H15FO4
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Namemethyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
SMILESCOC(=O)[C@H]1Oc2ccc(F)cc2[C@](C)(c2ccccc2)O1
InChIInChI=1S/C17H15FO4/c1-17(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)21-16(22-17)15(19)20-2/h3-10,16H,1-2H3/t16-,17-/m0/s1
InChIKeyQUQFGOUEVDXOBK-IRXDYDNUSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate (CID 3070553) is methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate is COC(=O)[C@H]1Oc2ccc(F)cc2[C@](C)(c2ccccc2)O1.
What is the InChIKey of methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
The InChIKey is QUQFGOUEVDXOBK-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H15FO4/c1-17(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)21-16(22-17)15(19)20-2/h3-10,16H,1-2H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate?
methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate is sourced from PubChem (CID 3070553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).