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

C16H15BrO2 — CID 71568462

IUPAC(2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
SMILESCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)cc1
InChIInChI=1S/C16H15BrO2/c1-10-14-9-12(17)5-8-15(14)19-16(10)11-3-6-13(18-2)7-4-11/h3-10,16H,1-2H3/t10-,16-/m0/s1
InChIKeyBWRIKBHEJIMUHB-QFYYESIMSA-N
MW319.20 g/mol
LogP4.69
Rot. Bonds2

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

(2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran (PubChem CID 71568462) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is (2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
PubChem CID71568462
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name(2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
SMILESCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)cc1
InChIInChI=1S/C16H15BrO2/c1-10-14-9-12(17)5-8-15(14)19-16(10)11-3-6-13(18-2)7-4-11/h3-10,16H,1-2H3/t10-,16-/m0/s1
InChIKeyBWRIKBHEJIMUHB-QFYYESIMSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.69
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
5-Bromo-2,2-dimethyl-2,3-dihydro-1-benzofuran
CID 219475
6-bromo-2-phenyl-2H-chromene
CID 44721340
(2R,3R)-2-(4-methoxyphenyl)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran
CID 10564716
Xyloallenolide B
CID 24970515
5-Bromo-2,3-dihydro-1-benzofuran
CID 2776159
1-[4-(4-Bromophenoxy)phenyl]ethan-1-ol
CID 43506431
(5R)-3-(5-bromo-2-ethoxyphenyl)-5-(4-methoxyphenyl)-1-cyclohex-2-enone
CID 44144074
4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 162669768
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran (CID 71568462) is (2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran is COc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]2C)cc1.
What is the InChIKey of (2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is BWRIKBHEJIMUHB-QFYYESIMSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-10-14-9-12(17)5-8-15(14)19-16(10)11-3-6-13(18-2)7-4-11/h3-10,16H,1-2H3/t10-,16-/m0/s1.
What are the key properties of (2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran?
(2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 319.20 g/mol, XLogP of 4.69, 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-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 71568462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).