(2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran

C16H14Br2O2 — CID 162668754

IUPAC(2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
SMILESCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)cc1Br
InChIInChI=1S/C16H14Br2O2/c1-9-12-8-11(17)4-6-14(12)20-16(9)10-3-5-15(19-2)13(18)7-10/h3-9,16H,1-2H3/t9-,16-/m0/s1
InChIKeyHXUAVSYXBWTGAT-FVMDXXJSSA-N
MW398.09 g/mol
LogP5.46
Rot. Bonds2

About (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran

(2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran (PubChem CID 162668754) has the molecular formula C16H14Br2O2 and a molecular weight of 398.09 g/mol. Its IUPAC name is (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
PubChem CID162668754
Molecular FormulaC16H14Br2O2
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name(2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
SMILESCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)cc1Br
InChIInChI=1S/C16H14Br2O2/c1-9-12-8-11(17)4-6-14(12)20-16(9)10-3-5-15(19-2)13(18)7-10/h3-9,16H,1-2H3/t9-,16-/m0/s1
InChIKeyHXUAVSYXBWTGAT-FVMDXXJSSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.09
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Bromo-3,3-dimethyl-2,3-dihydro-1-benzofuran
CID 5323595
(2R,3R)-2-(4-methoxyphenyl)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran
CID 10564716
(2R,3R)-3-(4-bromophenyl)-5-methoxy-2-phenyl-2,3-dihydro-1-benzofuran
CID 164609320
(2S,3R)-3-(4-bromophenyl)-5-methoxy-2-phenyl-2,3-dihydro-1-benzofuran
CID 164618468
5-Bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601
3,3'-Dibromo-4,4'-dimethoxybiphenyl
CID 15040359
5-(2-Bromophenyl)-3-(2,4-dimethoxyphenyl)-2-methyloxolane
CID 11538094
(2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
CID 71568462
4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 71568463
(2S,3S)-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
CID 154707243
2-bromo-6-(4-methoxyphenyl)-6H-benzo[c]chromene
CID 162645614
2-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-6-methoxyphenol
CID 162663926

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran (CID 162668754) is (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran is COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)cc1Br.
What is the InChIKey of (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is HXUAVSYXBWTGAT-FVMDXXJSSA-N. The full InChI is InChI=1S/C16H14Br2O2/c1-9-12-8-11(17)4-6-14(12)20-16(9)10-3-5-15(19-2)13(18)7-10/h3-9,16H,1-2H3/t9-,16-/m0/s1.
What are the key properties of (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran?
(2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 398.09 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-bromo-2-(3-bromo-4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 162668754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).