[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate

C14H15Cl2NO3 — CID 4233466

IUPAC[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-8(2)4-13(18)20-9(3)14(19)17-12-6-10(15)5-11(16)7-12/h4-7,9H,1-3H3,(H,17,19)
InChIKeyBWNQSWULWJPCPO-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.83
Rot. Bonds4

About [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate

[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate (PubChem CID 4233466) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
PubChem CID4233466
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c1-8(2)4-13(18)20-9(3)14(19)17-12-6-10(15)5-11(16)7-12/h4-7,9H,1-3H3,(H,17,19)
InChIKeyBWNQSWULWJPCPO-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2396184
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 8759888
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8759898
N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 797394
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803071
trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776677
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3,4,5-trihydroxybenzoate
CID 23996367
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 42901186
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate (CID 4233466) is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)OC(C)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate?
The InChIKey is BWNQSWULWJPCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-8(2)4-13(18)20-9(3)14(19)17-12-6-10(15)5-11(16)7-12/h4-7,9H,1-3H3,(H,17,19).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate?
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate has a molecular weight of 316.18 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 4233466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).