(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide

C18H14Cl2N2O — CID 698844

IUPAC(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C18H14Cl2N2O/c1-11-6-7-12(2)17(8-11)22-18(23)13(10-21)9-14-15(19)4-3-5-16(14)20/h3-9H,1-2H3,(H,22,23)/b13-9+
InChIKeyNWHHOWAKUUVGLK-UKTHLTGXSA-N
MW345.23 g/mol
LogP5.16
Rot. Bonds3

About (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 698844) has the molecular formula C18H14Cl2N2O and a molecular weight of 345.23 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID698844
Molecular FormulaC18H14Cl2N2O
Molecular Weight345.23 g/mol
Exact Mass344.05
IUPAC Name(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C18H14Cl2N2O/c1-11-6-7-12(2)17(8-11)22-18(23)13(10-21)9-14-15(19)4-3-5-16(14)20/h3-9H,1-2H3,(H,22,23)/b13-9+
InChIKeyNWHHOWAKUUVGLK-UKTHLTGXSA-N
XLogP5.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.23
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 2275944
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 2261843
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 3489299
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4245723
2-cyano-N-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 4557075
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
(E)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enamide
CID 7967198
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17373303
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846082
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide (CID 698844) is (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide is Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2c(Cl)cccc2Cl)c1.
What is the InChIKey of (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is NWHHOWAKUUVGLK-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H14Cl2N2O/c1-11-6-7-12(2)17(8-11)22-18(23)13(10-21)9-14-15(19)4-3-5-16(14)20/h3-9H,1-2H3,(H,22,23)/b13-9+.
What are the key properties of (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 345.23 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 698844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).