methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate

C19H19FO3 — CID 54538647

IUPACmethyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](CCc2ccccc2)Oc2ccc(F)cc21
InChIInChI=1S/C19H19FO3/c1-22-19(21)17-12-15(9-7-13-5-3-2-4-6-13)23-18-10-8-14(20)11-16(17)18/h2-6,8,10-11,15,17H,7,9,12H2,1H3/t15-,17-/m0/s1
InChIKeyZBNXBJVFOSGWMM-RDJZCZTQSA-N
MW314.36 g/mol
LogP3.87
Rot. Bonds4

About methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate

methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 54538647) has the molecular formula C19H19FO3 and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID54538647
Molecular FormulaC19H19FO3
Molecular Weight314.36 g/mol
Exact Mass314.13
IUPAC Namemethyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](CCc2ccccc2)Oc2ccc(F)cc21
InChIInChI=1S/C19H19FO3/c1-22-19(21)17-12-15(9-7-13-5-3-2-4-6-13)23-18-10-8-14(20)11-16(17)18/h2-6,8,10-11,15,17H,7,9,12H2,1H3/t15-,17-/m0/s1
InChIKeyZBNXBJVFOSGWMM-RDJZCZTQSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate (CID 54538647) is methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)[C@H]1C[C@H](CCc2ccccc2)Oc2ccc(F)cc21.
What is the InChIKey of methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is ZBNXBJVFOSGWMM-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H19FO3/c1-22-19(21)17-12-15(9-7-13-5-3-2-4-6-13)23-18-10-8-14(20)11-16(17)18/h2-6,8,10-11,15,17H,7,9,12H2,1H3/t15-,17-/m0/s1.
What are the key properties of methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate?
methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-6-fluoro-2-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 54538647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).