4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile

C24H21FN2O2 — CID 68849494

IUPAC4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(F)c(C(=O)c2ccc3cc(OCCN4CCCC4)ccc3c2)c1
InChIInChI=1S/C24H21FN2O2/c25-23-8-3-17(16-26)13-22(23)24(28)20-5-4-19-15-21(7-6-18(19)14-20)29-12-11-27-9-1-2-10-27/h3-8,13-15H,1-2,9-12H2
InChIKeyKONOAXQHPFHWEX-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.56
Rot. Bonds6

About 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile

4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile (PubChem CID 68849494) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile
PubChem CID68849494
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(F)c(C(=O)c2ccc3cc(OCCN4CCCC4)ccc3c2)c1
InChIInChI=1S/C24H21FN2O2/c25-23-8-3-17(16-26)13-22(23)24(28)20-5-4-19-15-21(7-6-18(19)14-20)29-12-11-27-9-1-2-10-27/h3-8,13-15H,1-2,9-12H2
InChIKeyKONOAXQHPFHWEX-UHFFFAOYSA-N
XLogP4.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile (CID 68849494) is 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile is N#Cc1ccc(F)c(C(=O)c2ccc3cc(OCCN4CCCC4)ccc3c2)c1.
What is the InChIKey of 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile?
The InChIKey is KONOAXQHPFHWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2/c25-23-8-3-17(16-26)13-22(23)24(28)20-5-4-19-15-21(7-6-18(19)14-20)29-12-11-27-9-1-2-10-27/h3-8,13-15H,1-2,9-12H2.
What are the key properties of 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile?
4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile has a molecular weight of 388.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[6-(2-pyrrolidin-1-ylethoxy)naphthalene-2-carbonyl]benzonitrile is sourced from PubChem (CID 68849494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).