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

C20H11BrClN3O4 — CID 5337319

IUPAC(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H11BrClN3O4/c21-18-10-15(25(27)28)5-7-17(18)19-8-6-16(29-19)9-12(11-23)20(26)24-14-3-1-13(22)2-4-14/h1-10H,(H,24,26)/b12-9+
InChIKeyATPJHPPERSXRQE-FMIVXFBMSA-N
MW472.68 g/mol
LogP5.82
Rot. Bonds5

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

(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 5337319) has the molecular formula C20H11BrClN3O4 and a molecular weight of 472.68 g/mol. Its IUPAC name is (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID5337319
Molecular FormulaC20H11BrClN3O4
Molecular Weight472.68 g/mol
Exact Mass470.96
IUPAC Name(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H11BrClN3O4/c21-18-10-15(25(27)28)5-7-17(18)19-8-6-16(29-19)9-12(11-23)20(26)24-14-3-1-13(22)2-4-14/h1-10H,(H,24,26)/b12-9+
InChIKeyATPJHPPERSXRQE-FMIVXFBMSA-N
XLogP5.82
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.82
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)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2208468
(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-(4-fluorophenyl)prop-2-enamide
CID 1350949
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038
(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1187443
2-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 45465707
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1352963
(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1351792
(E)-N-(4-bromo-2-fluorophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1128259
2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 3444299
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 99892590

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 5337319) is (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is ATPJHPPERSXRQE-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H11BrClN3O4/c21-18-10-15(25(27)28)5-7-17(18)19-8-6-16(29-19)9-12(11-23)20(26)24-14-3-1-13(22)2-4-14/h1-10H,(H,24,26)/b12-9+.
What are the key properties of (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 472.68 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 5337319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).