2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide

C29H23F3N2O2 — CID 166633832

IUPAC2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1c(-c2ccc(/C(C#N)=C/c3ccc(C(F)(F)F)cc3)cc2)oc2ccccc12
InChIInChI=1S/C29H23F3N2O2/c1-18(2)17-34-28(35)26-24-5-3-4-6-25(24)36-27(26)21-11-9-20(10-12-21)22(16-33)15-19-7-13-23(14-8-19)29(30,31)32/h3-15,18H,17H2,1-2H3,(H,34,35)/b22-15+
InChIKeyMOTAUFLNRGMPOT-PXLXIMEGSA-N
MW488.51 g/mol
LogP7.57
Rot. Bonds6

About 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide

2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide (PubChem CID 166633832) has the molecular formula C29H23F3N2O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
PubChem CID166633832
Molecular FormulaC29H23F3N2O2
Molecular Weight488.51 g/mol
Exact Mass488.17
IUPAC Name2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1c(-c2ccc(/C(C#N)=C/c3ccc(C(F)(F)F)cc3)cc2)oc2ccccc12
InChIInChI=1S/C29H23F3N2O2/c1-18(2)17-34-28(35)26-24-5-3-4-6-25(24)36-27(26)21-11-9-20(10-12-21)22(16-33)15-19-7-13-23(14-8-19)29(30,31)32/h3-15,18H,17H2,1-2H3,(H,34,35)/b22-15+
InChIKeyMOTAUFLNRGMPOT-PXLXIMEGSA-N
XLogP7.57
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide (CID 166633832) is 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide is CC(C)CNC(=O)c1c(-c2ccc(/C(C#N)=C/c3ccc(C(F)(F)F)cc3)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
The InChIKey is MOTAUFLNRGMPOT-PXLXIMEGSA-N. The full InChI is InChI=1S/C29H23F3N2O2/c1-18(2)17-34-28(35)26-24-5-3-4-6-25(24)36-27(26)21-11-9-20(10-12-21)22(16-33)15-19-7-13-23(14-8-19)29(30,31)32/h3-15,18H,17H2,1-2H3,(H,34,35)/b22-15+.
What are the key properties of 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 166633832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).