(Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile

C28H17F3N2O2 — CID 58029033

IUPAC(Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C(\C#N)c3ccc(C)cc3)o2)o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H17F3N2O2/c1-18-3-5-19(6-4-18)21(17-32)15-23-11-13-26(34-23)27-14-12-24(35-27)16-25(33-2)20-7-9-22(10-8-20)28(29,30)31/h3-16H,1H3/b21-15+,25-16-
InChIKeyKBDGXKBMOXLDKW-FCCHBDCFSA-N
MW470.45 g/mol
LogP8.35
Rot. Bonds5

About (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 58029033) has the molecular formula C28H17F3N2O2 and a molecular weight of 470.45 g/mol. Its IUPAC name is (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID58029033
Molecular FormulaC28H17F3N2O2
Molecular Weight470.45 g/mol
Exact Mass470.12
IUPAC Name(Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C(\C#N)c3ccc(C)cc3)o2)o1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H17F3N2O2/c1-18-3-5-19(6-4-18)21(17-32)15-23-11-13-26(34-23)27-14-12-24(35-27)16-25(33-2)20-7-9-22(10-8-20)28(29,30)31/h3-16H,1H3/b21-15+,25-16-
InChIKeyKBDGXKBMOXLDKW-FCCHBDCFSA-N
XLogP8.35
TPSA54.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile with MolForge

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Related Compounds

(Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 58029040
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 126251014
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
(E)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374853
2-(4-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2867146
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile
CID 174092533
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 158938003
3-[5-(4-acetylphenyl)furan-2-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 2951942
4-[1-cyano-2-(5-methylfuran-2-yl)ethenyl]benzonitrile
CID 2968800
3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2967435

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile (CID 58029033) is (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile is [C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C(\C#N)c3ccc(C)cc3)o2)o1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is KBDGXKBMOXLDKW-FCCHBDCFSA-N. The full InChI is InChI=1S/C28H17F3N2O2/c1-18-3-5-19(6-4-18)21(17-32)15-23-11-13-26(34-23)27-14-12-24(35-27)16-25(33-2)20-7-9-22(10-8-20)28(29,30)31/h3-16H,1H3/b21-15+,25-16-.
What are the key properties of (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 470.45 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[5-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 58029033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).