(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide

C20H11Cl2FN2O2 — CID 18863483

IUPAC(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H11Cl2FN2O2/c21-13-4-6-18(22)17(9-13)19-7-5-16(27-19)8-12(11-24)20(26)25-15-3-1-2-14(23)10-15/h1-10H,(H,25,26)/b12-8+
InChIKeyDGGDSBWTGDQVGJ-XYOKQWHBSA-N
MW401.22 g/mol
LogP5.94
Rot. Bonds4

About (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide (PubChem CID 18863483) has the molecular formula C20H11Cl2FN2O2 and a molecular weight of 401.22 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
PubChem CID18863483
Molecular FormulaC20H11Cl2FN2O2
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H11Cl2FN2O2/c21-13-4-6-18(22)17(9-13)19-7-5-16(27-19)8-12(11-24)20(26)25-15-3-1-2-14(23)10-15/h1-10H,(H,25,26)/b12-8+
InChIKeyDGGDSBWTGDQVGJ-XYOKQWHBSA-N
XLogP5.94
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.22
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 171132338
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863481
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-fluorophenyl)prop-2-enamide
CID 6092732
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863485
(E)-N-(3-chlorophenyl)-2-cyano-3-[5-(3-fluorophenyl)furan-2-yl]prop-2-enamide
CID 18863522
(E)-2-cyano-N-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 18863479
(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
CID 2023624
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 1187359
(E)-N-(3-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1372972

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide (CID 18863483) is (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide is N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide?
The InChIKey is DGGDSBWTGDQVGJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H11Cl2FN2O2/c21-13-4-6-18(22)17(9-13)19-7-5-16(27-19)8-12(11-24)20(26)25-15-3-1-2-14(23)10-15/h1-10H,(H,25,26)/b12-8+.
What are the key properties of (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide has a molecular weight of 401.22 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 18863483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).