[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid

C19H18BrClFNO4 — CID 166749148

IUPAC[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
SMILESCOC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CN(C)C(=O)O)c1ccccc1
InChIInChI=1S/C19H18BrClFNO4/c1-23(18(24)25)10-19(11-6-4-3-5-7-11)12(9-26-2)15-14(27-19)8-13(22)17(21)16(15)20/h3-8,12H,9-10H2,1-2H3,(H,24,25)/t12-,19+/m0/s1
InChIKeyAMNYTKVLAXIOEA-HXPMCKFVSA-N
MW458.71 g/mol
LogP4.87
Rot. Bonds5

About [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid

[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid (PubChem CID 166749148) has the molecular formula C19H18BrClFNO4 and a molecular weight of 458.71 g/mol. Its IUPAC name is [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
PubChem CID166749148
Molecular FormulaC19H18BrClFNO4
Molecular Weight458.71 g/mol
Exact Mass457.01
IUPAC Name[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
SMILESCOC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CN(C)C(=O)O)c1ccccc1
InChIInChI=1S/C19H18BrClFNO4/c1-23(18(24)25)10-19(11-6-4-3-5-7-11)12(9-26-2)15-14(27-19)8-13(22)17(21)16(15)20/h3-8,12H,9-10H2,1-2H3,(H,24,25)/t12-,19+/m0/s1
InChIKeyAMNYTKVLAXIOEA-HXPMCKFVSA-N
XLogP4.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.71
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid (CID 166749148) is [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid is COC[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(CN(C)C(=O)O)c1ccccc1.
What is the InChIKey of [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid?
The InChIKey is AMNYTKVLAXIOEA-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H18BrClFNO4/c1-23(18(24)25)10-19(11-6-4-3-5-7-11)12(9-26-2)15-14(27-19)8-13(22)17(21)16(15)20/h3-8,12H,9-10H2,1-2H3,(H,24,25)/t12-,19+/m0/s1.
What are the key properties of [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid?
[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid has a molecular weight of 458.71 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 166749148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).