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

C16H14Br2O3 — CID 162664525

IUPAC5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)c(Br)cc1O
InChIInChI=1S/C16H14Br2O3/c1-8-10-5-9(17)3-4-14(10)21-16(8)11-6-15(20-2)13(19)7-12(11)18/h3-8,16,19H,1-2H3/t8-,16-/m0/s1
InChIKeyKNTFXQKFTLDDMF-PWJLMRLQSA-N
MW414.09 g/mol
LogP5.16
Rot. Bonds2

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

5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (PubChem CID 162664525) has the molecular formula C16H14Br2O3 and a molecular weight of 414.09 g/mol. Its IUPAC name is 5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID162664525
Molecular FormulaC16H14Br2O3
Molecular Weight414.09 g/mol
Exact Mass411.93
IUPAC Name5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)c(Br)cc1O
InChIInChI=1S/C16H14Br2O3/c1-8-10-5-9(17)3-4-14(10)21-16(8)11-6-15(20-2)13(19)7-12(11)18/h3-8,16,19H,1-2H3/t8-,16-/m0/s1
InChIKeyKNTFXQKFTLDDMF-PWJLMRLQSA-N
XLogP5.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.09
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The IUPAC name of 5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (CID 162664525) is 5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.
What is the SMILES notation for 5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The canonical SMILES for 5-bromo-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)c(Br)cc1O.
What is the InChIKey of 5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The InChIKey is KNTFXQKFTLDDMF-PWJLMRLQSA-N. The full InChI is InChI=1S/C16H14Br2O3/c1-8-10-5-9(17)3-4-14(10)21-16(8)11-6-15(20-2)13(19)7-12(11)18/h3-8,16,19H,1-2H3/t8-,16-/m0/s1.
What are the key properties of 5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol has a molecular weight of 414.09 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is sourced from PubChem (CID 162664525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).