(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide

C21H14Cl2N2O3 — CID 18863317

IUPAC(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3c(Cl)cccc3Cl)o2)c1
InChIInChI=1S/C21H14Cl2N2O3/c1-27-15-5-2-4-14(11-15)25-21(26)13(12-24)10-16-8-9-19(28-16)20-17(22)6-3-7-18(20)23/h2-11H,1H3,(H,25,26)/b13-10+
InChIKeyFJFDMAQABJOOHB-JLHYYAGUSA-N
MW413.26 g/mol
LogP5.81
Rot. Bonds5

About (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 18863317) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID18863317
Molecular FormulaC21H14Cl2N2O3
Molecular Weight413.26 g/mol
Exact Mass412.04
IUPAC Name(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3c(Cl)cccc3Cl)o2)c1
InChIInChI=1S/C21H14Cl2N2O3/c1-27-15-5-2-4-14(11-15)25-21(26)13(12-24)10-16-8-9-19(28-16)20-17(22)6-3-7-18(20)23/h2-11H,1H3,(H,25,26)/b13-10+
InChIKeyFJFDMAQABJOOHB-JLHYYAGUSA-N
XLogP5.81
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-[5-(2-fluorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18863310
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574846
2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3444673
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 3848071
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(2,6-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863558
(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 18863448
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 18283096
(E)-N-(3-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1372972
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863481
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863485
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 126029229

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide (CID 18863317) is (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3c(Cl)cccc3Cl)o2)c1.
What is the InChIKey of (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is FJFDMAQABJOOHB-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c1-27-15-5-2-4-14(11-15)25-21(26)13(12-24)10-16-8-9-19(28-16)20-17(22)6-3-7-18(20)23/h2-11H,1H3,(H,25,26)/b13-10+.
What are the key properties of (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 413.26 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18863317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).