4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

C16H15BrO3 — CID 162665434

IUPAC4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)ccc1O
InChIInChI=1S/C16H15BrO3/c1-9-12-8-11(17)4-6-14(12)20-16(9)10-3-5-13(18)15(7-10)19-2/h3-9,16,18H,1-2H3/t9-,16-/m0/s1
InChIKeyQODYKBWGJVSUBH-FVMDXXJSSA-N
MW335.20 g/mol
LogP4.40
Rot. Bonds2

About 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (PubChem CID 162665434) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID162665434
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)ccc1O
InChIInChI=1S/C16H15BrO3/c1-9-12-8-11(17)4-6-14(12)20-16(9)10-3-5-13(18)15(7-10)19-2/h3-9,16,18H,1-2H3/t9-,16-/m0/s1
InChIKeyQODYKBWGJVSUBH-FVMDXXJSSA-N
XLogP4.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (CID 162665434) is 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is COc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)ccc1O.
What is the InChIKey of 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The InChIKey is QODYKBWGJVSUBH-FVMDXXJSSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-9-12-8-11(17)4-6-14(12)20-16(9)10-3-5-13(18)15(7-10)19-2/h3-9,16,18H,1-2H3/t9-,16-/m0/s1.
What are the key properties of 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol has a molecular weight of 335.20 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is sourced from PubChem (CID 162665434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).