4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile

C26H21FN2O2 — CID 155883761

IUPAC4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCCC3)ccc2-c2ccc3c(c2)COC3)cc1F
InChIInChI=1S/C26H21FN2O2/c27-25-13-18(3-5-20(25)14-28)24-12-19(26(30)29-9-1-2-10-29)7-8-23(24)17-4-6-21-15-31-16-22(21)11-17/h3-8,11-13H,1-2,9-10,15-16H2
InChIKeyJCUSDILOBJOVQR-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.30
Rot. Bonds3

About 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile

4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile (PubChem CID 155883761) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile
PubChem CID155883761
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC Name4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCCC3)ccc2-c2ccc3c(c2)COC3)cc1F
InChIInChI=1S/C26H21FN2O2/c27-25-13-18(3-5-20(25)14-28)24-12-19(26(30)29-9-1-2-10-29)7-8-23(24)17-4-6-21-15-31-16-22(21)11-17/h3-8,11-13H,1-2,9-10,15-16H2
InChIKeyJCUSDILOBJOVQR-UHFFFAOYSA-N
XLogP5.30
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile (CID 155883761) is 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCCC3)ccc2-c2ccc3c(c2)COC3)cc1F.
What is the InChIKey of 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile?
The InChIKey is JCUSDILOBJOVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2/c27-25-13-18(3-5-20(25)14-28)24-12-19(26(30)29-9-1-2-10-29)7-8-23(24)17-4-6-21-15-31-16-22(21)11-17/h3-8,11-13H,1-2,9-10,15-16H2.
What are the key properties of 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile?
4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile has a molecular weight of 412.46 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dihydro-2-benzofuran-5-yl)-5-(pyrrolidine-1-carbonyl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 155883761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).