4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol

C29H28FNO2 — CID 22961058

IUPAC4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol
SMILESOC(c1ccccc1)C(CCN1CC=C(c2cc(F)cc3ccoc23)CC1)c1ccccc1
InChIInChI=1S/C29H28FNO2/c30-25-19-24-14-18-33-29(24)27(20-25)22-11-15-31(16-12-22)17-13-26(21-7-3-1-4-8-21)28(32)23-9-5-2-6-10-23/h1-11,14,18-20,26,28,32H,12-13,15-17H2
InChIKeyZRLPEVVHOZUZEG-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.57
Rot. Bonds7

About 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol

4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol (PubChem CID 22961058) has the molecular formula C29H28FNO2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol.

Molecular Properties

Compound Name4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol
PubChem CID22961058
Molecular FormulaC29H28FNO2
Molecular Weight441.55 g/mol
Exact Mass441.21
IUPAC Name4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol
SMILESOC(c1ccccc1)C(CCN1CC=C(c2cc(F)cc3ccoc23)CC1)c1ccccc1
InChIInChI=1S/C29H28FNO2/c30-25-19-24-14-18-33-29(24)27(20-25)22-11-15-31(16-12-22)17-13-26(21-7-3-1-4-8-21)28(32)23-9-5-2-6-10-23/h1-11,14,18-20,26,28,32H,12-13,15-17H2
InChIKeyZRLPEVVHOZUZEG-UHFFFAOYSA-N
XLogP6.57
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol?
The IUPAC name of 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol (CID 22961058) is 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol.
What is the SMILES notation for 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol?
The canonical SMILES for 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol is OC(c1ccccc1)C(CCN1CC=C(c2cc(F)cc3ccoc23)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol?
The InChIKey is ZRLPEVVHOZUZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO2/c30-25-19-24-14-18-33-29(24)27(20-25)22-11-15-31(16-12-22)17-13-26(21-7-3-1-4-8-21)28(32)23-9-5-2-6-10-23/h1-11,14,18-20,26,28,32H,12-13,15-17H2.
What are the key properties of 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol?
4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol has a molecular weight of 441.55 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,2-diphenylbutan-1-ol is sourced from PubChem (CID 22961058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).