(E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

C18H13Cl2N3O2 — CID 7912146

IUPAC(E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H13Cl2N3O2/c1-11(24)22-14-7-5-12(6-8-14)9-13(10-21)18(25)23-17-15(19)3-2-4-16(17)20/h2-9H,1H3,(H,22,24)(H,23,25)/b13-9+
InChIKeyQRHXKBSNOYYIAA-UKTHLTGXSA-N
MW374.23 g/mol
LogP4.50
Rot. Bonds4

About (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

(E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 7912146) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID7912146
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name(E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H13Cl2N3O2/c1-11(24)22-14-7-5-12(6-8-14)9-13(10-21)18(25)23-17-15(19)3-2-4-16(17)20/h2-9H,1H3,(H,22,24)(H,23,25)/b13-9+
InChIKeyQRHXKBSNOYYIAA-UKTHLTGXSA-N
XLogP4.50
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.50
H-Bond Donors ≤ 52
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

3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid
CID 7912157
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 7481190
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 40598251
2-cyano-N-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4015420
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (CID 7912146) is (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is CC(=O)Nc1ccc(/C=C(\C#N)C(=O)Nc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is QRHXKBSNOYYIAA-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c1-11(24)22-14-7-5-12(6-8-14)9-13(10-21)18(25)23-17-15(19)3-2-4-16(17)20/h2-9H,1H3,(H,22,24)(H,23,25)/b13-9+.
What are the key properties of (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
(E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 374.23 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 7912146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).