(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide

C20H11Cl3N2O2 — CID 18863626

IUPAC(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H11Cl3N2O2/c21-14-3-1-12(2-4-14)19-8-6-16(27-19)9-13(11-24)20(26)25-15-5-7-17(22)18(23)10-15/h1-10H,(H,25,26)/b13-9+
InChIKeyUQTSTFIXSHKYBX-UKTHLTGXSA-N
MW417.68 g/mol
LogP6.45
Rot. Bonds4

About (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 18863626) has the molecular formula C20H11Cl3N2O2 and a molecular weight of 417.68 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID18863626
Molecular FormulaC20H11Cl3N2O2
Molecular Weight417.68 g/mol
Exact Mass415.99
IUPAC Name(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H11Cl3N2O2/c21-14-3-1-12(2-4-14)19-8-6-16(27-19)9-13(11-24)20(26)25-15-5-7-17(22)18(23)10-15/h1-10H,(H,25,26)/b13-9+
InChIKeyUQTSTFIXSHKYBX-UKTHLTGXSA-N
XLogP6.45
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 56.45
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

(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 99892590
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-fluorophenyl)prop-2-enamide
CID 6092732
(Z)-N-(4-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1124891
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866
(E)-N-(2-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863503
(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
4-chloro-3-[5-[2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 3748048
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863619
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18863293

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide (CID 18863626) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide is N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is UQTSTFIXSHKYBX-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H11Cl3N2O2/c21-14-3-1-12(2-4-14)19-8-6-16(27-19)9-13(11-24)20(26)25-15-5-7-17(22)18(23)10-15/h1-10H,(H,25,26)/b13-9+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 417.68 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 18863626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).