3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol

C20H18BrNO3 — CID 53301533

IUPAC3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol
SMILESCOc1cccc(-c2oc3c(c2-c2ccc(Br)nc2)C(O)CCC3)c1
InChIInChI=1S/C20H18BrNO3/c1-24-14-5-2-4-12(10-14)20-18(13-8-9-17(21)22-11-13)19-15(23)6-3-7-16(19)25-20/h2,4-5,8-11,15,23H,3,6-7H2,1H3
InChIKeyIUQLYIMUCGEBQT-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.15
Rot. Bonds3

About 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol

3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol (PubChem CID 53301533) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol
PubChem CID53301533
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol
SMILESCOc1cccc(-c2oc3c(c2-c2ccc(Br)nc2)C(O)CCC3)c1
InChIInChI=1S/C20H18BrNO3/c1-24-14-5-2-4-12(10-14)20-18(13-8-9-17(21)22-11-13)19-15(23)6-3-7-16(19)25-20/h2,4-5,8-11,15,23H,3,6-7H2,1H3
InChIKeyIUQLYIMUCGEBQT-UHFFFAOYSA-N
XLogP5.15
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
The IUPAC name of 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol (CID 53301533) is 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol.
What is the SMILES notation for 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
The canonical SMILES for 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol is COc1cccc(-c2oc3c(c2-c2ccc(Br)nc2)C(O)CCC3)c1.
What is the InChIKey of 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
The InChIKey is IUQLYIMUCGEBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-24-14-5-2-4-12(10-14)20-18(13-8-9-17(21)22-11-13)19-15(23)6-3-7-16(19)25-20/h2,4-5,8-11,15,23H,3,6-7H2,1H3.
What are the key properties of 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol?
3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol has a molecular weight of 400.27 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-pyridinyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-ol is sourced from PubChem (CID 53301533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).