[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate

C19H15Cl2FO4 — CID 7890823

IUPAC[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
SMILESO=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C19H15Cl2FO4/c20-19(21)8-15(19)17(23)24-9-12-6-14(22)7-13-10-25-18(26-16(12)13)11-4-2-1-3-5-11/h1-7,15,18H,8-10H2/t15-,18-/m0/s1
InChIKeyVGSUQTCMZMBGBB-YJBOKZPZSA-N
MW397.23 g/mol
LogP4.67
Rot. Bonds4

About [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate (PubChem CID 7890823) has the molecular formula C19H15Cl2FO4 and a molecular weight of 397.23 g/mol. Its IUPAC name is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
PubChem CID7890823
Molecular FormulaC19H15Cl2FO4
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
SMILESO=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C19H15Cl2FO4/c20-19(21)8-15(19)17(23)24-9-12-6-14(22)7-13-10-25-18(26-16(12)13)11-4-2-1-3-5-11/h1-7,15,18H,8-10H2/t15-,18-/m0/s1
InChIKeyVGSUQTCMZMBGBB-YJBOKZPZSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
CID 8661298
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2447219
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
CID 3916170
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl pyridine-2-carboxylate
CID 7776482
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate
CID 8905600
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2R)-2-benzamidopropanoate
CID 2568116
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40942087
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
CID 9454718
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate
CID 8531939
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535668
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950137
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578281

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate?
The IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate (CID 7890823) is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate.
What is the SMILES notation for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate?
The canonical SMILES for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate is O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)[C@@H]1CC1(Cl)Cl.
What is the InChIKey of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate?
The InChIKey is VGSUQTCMZMBGBB-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H15Cl2FO4/c20-19(21)8-15(19)17(23)24-9-12-6-14(22)7-13-10-25-18(26-16(12)13)11-4-2-1-3-5-11/h1-7,15,18H,8-10H2/t15-,18-/m0/s1.
What are the key properties of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate?
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate has a molecular weight of 397.23 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate is sourced from PubChem (CID 7890823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).