(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide

C22H16Cl2N2O2 — CID 18863448

IUPAC(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3c(Cl)cccc3Cl)o2)c(C)c1
InChIInChI=1S/C22H16Cl2N2O2/c1-13-6-8-19(14(2)10-13)26-22(27)15(12-25)11-16-7-9-20(28-16)21-17(23)4-3-5-18(21)24/h3-11H,1-2H3,(H,26,27)/b15-11+
InChIKeyQUBUEFZULMVQGD-RVDMUPIBSA-N
MW411.29 g/mol
LogP6.42
Rot. Bonds4

About (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 18863448) has the molecular formula C22H16Cl2N2O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID18863448
Molecular FormulaC22H16Cl2N2O2
Molecular Weight411.29 g/mol
Exact Mass410.06
IUPAC Name(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3c(Cl)cccc3Cl)o2)c(C)c1
InChIInChI=1S/C22H16Cl2N2O2/c1-13-6-8-19(14(2)10-13)26-22(27)15(12-25)11-16-7-9-20(28-16)21-17(23)4-3-5-18(21)24/h3-11H,1-2H3,(H,26,27)/b15-11+
InChIKeyQUBUEFZULMVQGD-RVDMUPIBSA-N
XLogP6.42
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 56.42
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

(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 7344431
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(2,6-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863558
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126024635
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 18863705
(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18863317
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 18863278
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863606
2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3444673
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide (CID 18863448) is (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3c(Cl)cccc3Cl)o2)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is QUBUEFZULMVQGD-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2/c1-13-6-8-19(14(2)10-13)26-22(27)15(12-25)11-16-7-9-20(28-16)21-17(23)4-3-5-18(21)24/h3-11H,1-2H3,(H,26,27)/b15-11+.
What are the key properties of (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 411.29 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 18863448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).