2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile

C21H14F3N3O — CID 91526075

IUPAC2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile
SMILES[2H]c1ccc(C=CC=CC2=C([N+]#[C-])C(=C(C#N)[N+]#[C-])OC2(C)CC(F)(F)F)cc1
InChIInChI=1S/C21H14F3N3O/c1-20(14-21(22,23)24)16(12-8-7-11-15-9-5-4-6-10-15)18(27-3)19(28-20)17(13-25)26-2/h4-12H,14H2,1H3/i4D
InChIKeyBDUYMECLTZDGSR-QYKNYGDISA-N
MW382.36 g/mol
LogP5.83
Rot. Bonds4

About 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile

2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 91526075) has the molecular formula C21H14F3N3O and a molecular weight of 382.36 g/mol. Its IUPAC name is 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile
PubChem CID91526075
Molecular FormulaC21H14F3N3O
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC Name2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile
SMILES[2H]c1ccc(C=CC=CC2=C([N+]#[C-])C(=C(C#N)[N+]#[C-])OC2(C)CC(F)(F)F)cc1
InChIInChI=1S/C21H14F3N3O/c1-20(14-21(22,23)24)16(12-8-7-11-15-9-5-4-6-10-15)18(27-3)19(28-20)17(13-25)26-2/h4-12H,14H2,1H3/i4D
InChIKeyBDUYMECLTZDGSR-QYKNYGDISA-N
XLogP5.83
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.36
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile (CID 91526075) is 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile is [2H]c1ccc(C=CC=CC2=C([N+]#[C-])C(=C(C#N)[N+]#[C-])OC2(C)CC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is BDUYMECLTZDGSR-QYKNYGDISA-N. The full InChI is InChI=1S/C21H14F3N3O/c1-20(14-21(22,23)24)16(12-8-7-11-15-9-5-4-6-10-15)18(27-3)19(28-20)17(13-25)26-2/h4-12H,14H2,1H3/i4D.
What are the key properties of 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile?
2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 382.36 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-deuteriophenyl)buta-1,3-dienyl]-3-isocyano-5-methyl-5-(2,2,2-trifluoroethyl)furan-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 91526075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).