(4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol

C24H18BrNO3 — CID 171346862

IUPAC(4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol
SMILESCC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
InChIInChI=1S/C24H18BrNO3/c1-2-3-13-28-21-11-6-17-14-23(29-22(17)15-21)24(27,19-5-4-12-26-16-19)18-7-9-20(25)10-8-18/h4-12,14-16,27H,13H2,1H3
InChIKeyGZWXDDIEDPOAKI-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.28
Rot. Bonds5

About (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol

(4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol (PubChem CID 171346862) has the molecular formula C24H18BrNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol
PubChem CID171346862
Molecular FormulaC24H18BrNO3
Molecular Weight448.32 g/mol
Exact Mass447.05
IUPAC Name(4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol
SMILESCC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
InChIInChI=1S/C24H18BrNO3/c1-2-3-13-28-21-11-6-17-14-23(29-22(17)15-21)24(27,19-5-4-12-26-16-19)18-7-9-20(25)10-8-18/h4-12,14-16,27H,13H2,1H3
InChIKeyGZWXDDIEDPOAKI-UHFFFAOYSA-N
XLogP5.28
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol?
The IUPAC name of (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol (CID 171346862) is (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol.
What is the SMILES notation for (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol?
The canonical SMILES for (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol is CC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1.
What is the InChIKey of (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol?
The InChIKey is GZWXDDIEDPOAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO3/c1-2-3-13-28-21-11-6-17-14-23(29-22(17)15-21)24(27,19-5-4-12-26-16-19)18-7-9-20(25)10-8-18/h4-12,14-16,27H,13H2,1H3.
What are the key properties of (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol?
(4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol has a molecular weight of 448.32 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(6-but-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol is sourced from PubChem (CID 171346862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).