ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate

C22H23Cl2NO4 — CID 59997938

IUPACethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1ccc(OC)c(CC(=O)Nc2ccc(Cl)cc2Cl)c1)CC
InChIInChI=1S/C22H23Cl2NO4/c1-4-15(22(27)29-5-2)10-14-6-9-20(28-3)16(11-14)12-21(26)25-19-8-7-17(23)13-18(19)24/h6-11,13H,4-5,12H2,1-3H3,(H,25,26)/b15-10-
InChIKeyNQWMYDWUPJRVBI-GDNBJRDFSA-N
MW436.34 g/mol
LogP5.54
Rot. Bonds8

About ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate

ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate (PubChem CID 59997938) has the molecular formula C22H23Cl2NO4 and a molecular weight of 436.34 g/mol. Its IUPAC name is ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate
PubChem CID59997938
Molecular FormulaC22H23Cl2NO4
Molecular Weight436.34 g/mol
Exact Mass435.10
IUPAC Nameethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C\c1ccc(OC)c(CC(=O)Nc2ccc(Cl)cc2Cl)c1)CC
InChIInChI=1S/C22H23Cl2NO4/c1-4-15(22(27)29-5-2)10-14-6-9-20(28-3)16(11-14)12-21(26)25-19-8-7-17(23)13-18(19)24/h6-11,13H,4-5,12H2,1-3H3,(H,25,26)/b15-10-
InChIKeyNQWMYDWUPJRVBI-GDNBJRDFSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate with MolForge

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Related Compounds

ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
2-(5-chloro-2-methoxyanilino)-N-(2,4-dichlorophenyl)acetamide
CID 9099077
2-(5-chloro-2-methoxyphenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 17423898
[2-(2,4-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18286839
N-(2,4-dichlorophenyl)propanamide
CID 923083
2-(5-chloro-2-methoxyphenyl)-N-ethoxyacetamide
CID 60700587
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903793
N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997117
N-(2,4-dichlorophenyl)-2-[5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methoxyphenyl]acetamide
CID 20777438
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
2-(5-acetyl-2-methoxyphenyl)-N-(2,5-dichlorophenyl)acetamide
CID 30845420

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate?
The IUPAC name of ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate (CID 59997938) is ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate.
What is the SMILES notation for ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate?
The canonical SMILES for ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate is CCOC(=O)/C(=C\c1ccc(OC)c(CC(=O)Nc2ccc(Cl)cc2Cl)c1)CC.
What is the InChIKey of ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate?
The InChIKey is NQWMYDWUPJRVBI-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H23Cl2NO4/c1-4-15(22(27)29-5-2)10-14-6-9-20(28-3)16(11-14)12-21(26)25-19-8-7-17(23)13-18(19)24/h6-11,13H,4-5,12H2,1-3H3,(H,25,26)/b15-10-.
What are the key properties of ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate?
ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate has a molecular weight of 436.34 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]-4-methoxyphenyl]methylidene]butanoate is sourced from PubChem (CID 59997938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).