[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate

C14H16ClNO4 — CID 2567217

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)C=C(C)C
InChIInChI=1S/C14H16ClNO4/c1-9(2)6-14(18)20-8-13(17)16-11-7-10(15)4-5-12(11)19-3/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyCLBQWISCSGPNEQ-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.80
Rot. Bonds5

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2567217) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2567217
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)C=C(C)C
InChIInChI=1S/C14H16ClNO4/c1-9(2)6-14(18)20-8-13(17)16-11-7-10(15)4-5-12(11)19-3/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyCLBQWISCSGPNEQ-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.80
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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2642360
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627342
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750443
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279847
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653720
N-(5-chloro-2-methoxyphenyl)-2-propan-2-yloxyacetamide
CID 47412284
N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
CID 129040736
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671876
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906394

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 2567217) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate is COc1ccc(Cl)cc1NC(=O)COC(=O)C=C(C)C.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is CLBQWISCSGPNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9(2)6-14(18)20-8-13(17)16-11-7-10(15)4-5-12(11)19-3/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 297.74 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2567217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).