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

C15H13BrO2 — CID 71568463

IUPAC4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESC[C@H]1c2cc(Br)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C15H13BrO2/c1-9-13-8-11(16)4-7-14(13)18-15(9)10-2-5-12(17)6-3-10/h2-9,15,17H,1H3/t9-,15-/m0/s1
InChIKeyBVQNITQDZLFJAS-VFZGTOFNSA-N
MW305.17 g/mol
LogP4.39
Rot. Bonds1

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

4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol (PubChem CID 71568463) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol.

Molecular Properties

Compound Name4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
PubChem CID71568463
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Name4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESC[C@H]1c2cc(Br)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C15H13BrO2/c1-9-13-8-11(16)4-7-14(13)18-15(9)10-2-5-12(17)6-3-10/h2-9,15,17H,1H3/t9-,15-/m0/s1
InChIKeyBVQNITQDZLFJAS-VFZGTOFNSA-N
XLogP4.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Conocarpan
CID 10999992
(+)-Conocarpan
CID 6474521
5-Bromo-3,3-dimethyl-2,3-dihydro-1-benzofuran
CID 5323595
1-[4-(4-Bromophenoxy)phenyl]ethan-1-ol
CID 43506431
4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 162669768
4-(3-Methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)phenol
CID 70414118
5-Bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601
(7-Bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 66545161
[4-(3-Bromobenzyloxy)phenyl](cyclopropyl)methanol
CID 50906468
(2S,3S)-5-bromo-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran
CID 71568462
4-[(2R,3R)-3-methyl-5-propyl-2,3-dihydrobenzofuran-2-yl]phenol
CID 71597987
5-bromo-4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 162661422

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol?
The IUPAC name of 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol (CID 71568463) is 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol.
What is the SMILES notation for 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol?
The canonical SMILES for 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol is C[C@H]1c2cc(Br)ccc2O[C@@H]1c1ccc(O)cc1.
What is the InChIKey of 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol?
The InChIKey is BVQNITQDZLFJAS-VFZGTOFNSA-N. The full InChI is InChI=1S/C15H13BrO2/c1-9-13-8-11(16)4-7-14(13)18-15(9)10-2-5-12(17)6-3-10/h2-9,15,17H,1H3/t9-,15-/m0/s1.
What are the key properties of 4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol?
4-[(2S,3S)-5-bromo-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol has a molecular weight of 305.17 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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]phenol is sourced from PubChem (CID 71568463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).