5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile

C28H26N2O2 — CID 70966268

IUPAC5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile
SMILESN#CC(CCCN1CCc2oc3ccc(O)cc3c2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O2/c29-20-28(21-8-3-1-4-9-21,22-10-5-2-6-11-22)15-7-16-30-17-14-27-25(19-30)24-18-23(31)12-13-26(24)32-27/h1-6,8-13,18,31H,7,14-17,19H2
InChIKeyFYZKSIPQPKSHFX-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.79
Rot. Bonds6

About 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile

5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile (PubChem CID 70966268) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile.

Molecular Properties

Compound Name5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile
PubChem CID70966268
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile
SMILESN#CC(CCCN1CCc2oc3ccc(O)cc3c2C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O2/c29-20-28(21-8-3-1-4-9-21,22-10-5-2-6-11-22)15-7-16-30-17-14-27-25(19-30)24-18-23(31)12-13-26(24)32-27/h1-6,8-13,18,31H,7,14-17,19H2
InChIKeyFYZKSIPQPKSHFX-UHFFFAOYSA-N
XLogP5.79
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile?
The IUPAC name of 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile (CID 70966268) is 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile.
What is the SMILES notation for 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile?
The canonical SMILES for 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile is N#CC(CCCN1CCc2oc3ccc(O)cc3c2C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile?
The InChIKey is FYZKSIPQPKSHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c29-20-28(21-8-3-1-4-9-21,22-10-5-2-6-11-22)15-7-16-30-17-14-27-25(19-30)24-18-23(31)12-13-26(24)32-27/h1-6,8-13,18,31H,7,14-17,19H2.
What are the key properties of 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile?
5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile has a molecular weight of 422.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-hydroxy-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)-2,2-diphenylpentanenitrile is sourced from PubChem (CID 70966268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).