(5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol

C18H17BrO5 — CID 3088261

IUPAC(5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol
SMILESCOc1cc(C(O)c2cc3cc(Br)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C18H17BrO5/c1-21-15-8-11(9-16(22-2)18(15)23-3)17(20)14-7-10-6-12(19)4-5-13(10)24-14/h4-9,17,20H,1-3H3
InChIKeyGKZXOCRYWIBKOB-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.30
Rot. Bonds5

About (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol

(5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol (PubChem CID 3088261) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol
PubChem CID3088261
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name(5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol
SMILESCOc1cc(C(O)c2cc3cc(Br)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C18H17BrO5/c1-21-15-8-11(9-16(22-2)18(15)23-3)17(20)14-7-10-6-12(19)4-5-13(10)24-14/h4-9,17,20H,1-3H3
InChIKeyGKZXOCRYWIBKOB-UHFFFAOYSA-N
XLogP4.30
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol (CID 3088261) is (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol is COc1cc(C(O)c2cc3cc(Br)ccc3o2)cc(OC)c1OC.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol?
The InChIKey is GKZXOCRYWIBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-21-15-8-11(9-16(22-2)18(15)23-3)17(20)14-7-10-6-12(19)4-5-13(10)24-14/h4-9,17,20H,1-3H3.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol?
(5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol has a molecular weight of 393.23 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanol is sourced from PubChem (CID 3088261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).