N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide

C20H16Cl2N2O3 — CID 44570866

IUPACN-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C#N)cc2)c(Cl)c1Cl
InChIInChI=1S/C20H16Cl2N2O3/c1-3-12(2)20(26)15-8-9-16(19(22)18(15)21)27-11-17(25)24-14-6-4-13(10-23)5-7-14/h4-9H,2-3,11H2,1H3,(H,24,25)
InChIKeyYUSALFGWJNRBNY-UHFFFAOYSA-N
MW403.27 g/mol
LogP5.03
Rot. Bonds7

About N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide

N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide (PubChem CID 44570866) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
PubChem CID44570866
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC NameN-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C#N)cc2)c(Cl)c1Cl
InChIInChI=1S/C20H16Cl2N2O3/c1-3-12(2)20(26)15-8-9-16(19(22)18(15)21)27-11-17(25)24-14-6-4-13(10-23)5-7-14/h4-9H,2-3,11H2,1H3,(H,24,25)
InChIKeyYUSALFGWJNRBNY-UHFFFAOYSA-N
XLogP5.03
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.27
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826
5-chloro-2-[2-(4-cyanoanilino)-2-oxoethoxy]benzamide
CID 7893868
2-(2-chloro-5-methylphenoxy)-N-(4-cyanophenyl)acetamide
CID 7642831
2-(2-chloro-4-cyanophenoxy)-N-(4-methoxyphenyl)acetamide
CID 8975814
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
(2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 44571045
N-(4-cyanophenyl)-2-[4-(methylamino)phenoxy]acetamide
CID 61027849
N-(4-cyanophenyl)-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7966728
2-(2-chloro-4-cyanophenoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8977298
2-(4-cyano-2-methoxyphenoxy)-N-(4-ethylphenyl)acetamide
CID 2492527
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
2-(5-cyano-2-methylphenoxy)-N-phenylacetamide
CID 103760055

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide (CID 44570866) is N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide is C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C#N)cc2)c(Cl)c1Cl.
What is the InChIKey of N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide?
The InChIKey is YUSALFGWJNRBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-3-12(2)20(26)15-8-9-16(19(22)18(15)21)27-11-17(25)24-14-6-4-13(10-23)5-7-14/h4-9H,2-3,11H2,1H3,(H,24,25).
What are the key properties of N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide?
N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide has a molecular weight of 403.27 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide is sourced from PubChem (CID 44570866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).