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

C20H11Cl2N3O4 — CID 2213374

IUPAC(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H11Cl2N3O4/c21-13-1-3-14(4-2-13)24-20(26)12(11-23)9-16-6-8-19(29-16)17-10-15(25(27)28)5-7-18(17)22/h1-10H,(H,24,26)/b12-9-
InChIKeyBQKOXGDISCVMGO-XFXZXTDPSA-N
MW428.23 g/mol
LogP5.71
Rot. Bonds5

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

(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 2213374) has the molecular formula C20H11Cl2N3O4 and a molecular weight of 428.23 g/mol. Its IUPAC name is (Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID2213374
Molecular FormulaC20H11Cl2N3O4
Molecular Weight428.23 g/mol
Exact Mass427.01
IUPAC Name(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H11Cl2N3O4/c21-13-1-3-14(4-2-13)24-20(26)12(11-23)9-16-6-8-19(29-16)17-10-15(25(27)28)5-7-18(17)22/h1-10H,(H,24,26)/b12-9-
InChIKeyBQKOXGDISCVMGO-XFXZXTDPSA-N
XLogP5.71
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.23
LogP ≤ 55.71
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
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5337319
(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)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 3444299
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 171132338
(E)-N-(3-bromophenyl)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1187443
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863483
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 99892590
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1352963

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 2213374) is (Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is BQKOXGDISCVMGO-XFXZXTDPSA-N. The full InChI is InChI=1S/C20H11Cl2N3O4/c21-13-1-3-14(4-2-13)24-20(26)12(11-23)9-16-6-8-19(29-16)17-10-15(25(27)28)5-7-18(17)22/h1-10H,(H,24,26)/b12-9-.
What are the key properties of (Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 428.23 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 2213374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).