2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile

C20H13FN2O3 — CID 5024762

IUPAC2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)c2ccccc2F)o1
InChIInChI=1S/C20H13FN2O3/c1-13-6-7-15(23(24)25)11-18(13)20-9-8-16(26-20)10-14(12-22)17-4-2-3-5-19(17)21/h2-11H,1H3
InChIKeyIXRFQEBEADWQEQ-UHFFFAOYSA-N
MW348.33 g/mol
LogP5.37
Rot. Bonds4

About 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile

2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 5024762) has the molecular formula C20H13FN2O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID5024762
Molecular FormulaC20H13FN2O3
Molecular Weight348.33 g/mol
Exact Mass348.09
IUPAC Name2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)c2ccccc2F)o1
InChIInChI=1S/C20H13FN2O3/c1-13-6-7-15(23(24)25)11-18(13)20-9-8-16(26-20)10-14(12-22)17-4-2-3-5-19(17)21/h2-11H,1H3
InChIKeyIXRFQEBEADWQEQ-UHFFFAOYSA-N
XLogP5.37
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.33
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 6071636
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-naphthalen-1-ylprop-2-enenitrile
CID 126341936
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1354810
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239289
(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
CID 50884965

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 5024762) is 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile is Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)c2ccccc2F)o1.
What is the InChIKey of 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is IXRFQEBEADWQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O3/c1-13-6-7-15(23(24)25)11-18(13)20-9-8-16(26-20)10-14(12-22)17-4-2-3-5-19(17)21/h2-11H,1H3.
What are the key properties of 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile?
2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 348.33 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5024762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).