2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile

C23H23FN2O2 — CID 140978700

IUPAC2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile
SMILESCN(C/C=C/COc1ccc(C(=O)c2ccc(CC#N)cc2)cc1F)C1CC1
InChIInChI=1S/C23H23FN2O2/c1-26(20-9-10-20)14-2-3-15-28-22-11-8-19(16-21(22)24)23(27)18-6-4-17(5-7-18)12-13-25/h2-8,11,16,20H,9-10,12,14-15H2,1H3/b3-2+
InChIKeyFBNIDLYZTPAFEX-NSCUHMNNSA-N
MW378.45 g/mol
LogP4.15
Rot. Bonds9

About 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile

2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile (PubChem CID 140978700) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile
PubChem CID140978700
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile
SMILESCN(C/C=C/COc1ccc(C(=O)c2ccc(CC#N)cc2)cc1F)C1CC1
InChIInChI=1S/C23H23FN2O2/c1-26(20-9-10-20)14-2-3-15-28-22-11-8-19(16-21(22)24)23(27)18-6-4-17(5-7-18)12-13-25/h2-8,11,16,20H,9-10,12,14-15H2,1H3/b3-2+
InChIKeyFBNIDLYZTPAFEX-NSCUHMNNSA-N
XLogP4.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile (CID 140978700) is 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile is CN(C/C=C/COc1ccc(C(=O)c2ccc(CC#N)cc2)cc1F)C1CC1.
What is the InChIKey of 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile?
The InChIKey is FBNIDLYZTPAFEX-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-26(20-9-10-20)14-2-3-15-28-22-11-8-19(16-21(22)24)23(27)18-6-4-17(5-7-18)12-13-25/h2-8,11,16,20H,9-10,12,14-15H2,1H3/b3-2+.
What are the key properties of 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile?
2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile has a molecular weight of 378.45 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile is sourced from PubChem (CID 140978700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).