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

C25H20BrNO3 — CID 171354443

IUPAC(4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol
SMILESCCC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
InChIInChI=1S/C25H20BrNO3/c1-2-3-4-14-29-22-12-7-18-15-24(30-23(18)16-22)25(28,20-6-5-13-27-17-20)19-8-10-21(26)11-9-19/h5-13,15-17,28H,2,14H2,1H3
InChIKeyRBUQWAZHCOCQJN-UHFFFAOYSA-N
MW462.34 g/mol
LogP5.67
Rot. Bonds5

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

(4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol (PubChem CID 171354443) has the molecular formula C25H20BrNO3 and a molecular weight of 462.34 g/mol. Its IUPAC name is (4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol
PubChem CID171354443
Molecular FormulaC25H20BrNO3
Molecular Weight462.34 g/mol
Exact Mass461.06
IUPAC Name(4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol
SMILESCCC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1
InChIInChI=1S/C25H20BrNO3/c1-2-3-4-14-29-22-12-7-18-15-24(30-23(18)16-22)25(28,20-6-5-13-27-17-20)19-8-10-21(26)11-9-19/h5-13,15-17,28H,2,14H2,1H3
InChIKeyRBUQWAZHCOCQJN-UHFFFAOYSA-N
XLogP5.67
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol?
The IUPAC name of (4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol (CID 171354443) is (4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol.
What is the SMILES notation for (4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol?
The canonical SMILES for (4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol is CCC#CCOc1ccc2cc(C(O)(c3ccc(Br)cc3)c3cccnc3)oc2c1.
What is the InChIKey of (4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol?
The InChIKey is RBUQWAZHCOCQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO3/c1-2-3-4-14-29-22-12-7-18-15-24(30-23(18)16-22)25(28,20-6-5-13-27-17-20)19-8-10-21(26)11-9-19/h5-13,15-17,28H,2,14H2,1H3.
What are the key properties of (4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol?
(4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol has a molecular weight of 462.34 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(6-pent-2-ynoxy-1-benzofuran-2-yl)-pyridin-3-ylmethanol is sourced from PubChem (CID 171354443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).