(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide

C20H10BrClFN3O4 — CID 1128259

IUPAC(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C20H10BrClFN3O4/c21-12-1-5-18(17(23)8-12)25-20(27)11(10-24)7-14-3-6-19(30-14)15-4-2-13(26(28)29)9-16(15)22/h1-9H,(H,25,27)/b11-7+
InChIKeyKSGYEWPHCBATMR-YRNVUSSQSA-N
MW490.67 g/mol
LogP5.96
Rot. Bonds5

About (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide

(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 1128259) has the molecular formula C20H10BrClFN3O4 and a molecular weight of 490.67 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
PubChem CID1128259
Molecular FormulaC20H10BrClFN3O4
Molecular Weight490.67 g/mol
Exact Mass488.95
IUPAC Name(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C20H10BrClFN3O4/c21-12-1-5-18(17(23)8-12)25-20(27)11(10-24)7-14-3-6-19(30-14)15-4-2-13(26(28)29)9-16(15)22/h1-9H,(H,25,27)/b11-7+
InChIKeyKSGYEWPHCBATMR-YRNVUSSQSA-N
XLogP5.96
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1187443
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 1350949
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 3326557
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5337319
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6196976
(E)-N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 6197018
N-(2-chloro-4-nitrophenyl)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 4710476
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381746
2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 45465707

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide (CID 1128259) is (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
The InChIKey is KSGYEWPHCBATMR-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H10BrClFN3O4/c21-12-1-5-18(17(23)8-12)25-20(27)11(10-24)7-14-3-6-19(30-14)15-4-2-13(26(28)29)9-16(15)22/h1-9H,(H,25,27)/b11-7+.
What are the key properties of (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide?
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 490.67 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 1128259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).