[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C17H15Cl2NO4 — CID 42902660

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C17H15Cl2NO4/c1-10-3-5-13(23-10)6-8-16(21)24-11(2)17(22)20-15-9-12(18)4-7-14(15)19/h3-9,11H,1-2H3,(H,20,22)/b8-6+
InChIKeyLZVIKKOFMORFDW-SOFGYWHQSA-N
MW368.22 g/mol
LogP4.48
Rot. Bonds5

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 42902660) has the molecular formula C17H15Cl2NO4 and a molecular weight of 368.22 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID42902660
Molecular FormulaC17H15Cl2NO4
Molecular Weight368.22 g/mol
Exact Mass367.04
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C17H15Cl2NO4/c1-10-3-5-13(23-10)6-8-16(21)24-11(2)17(22)20-15-9-12(18)4-7-14(15)19/h3-9,11H,1-2H3,(H,20,22)/b8-6+
InChIKeyLZVIKKOFMORFDW-SOFGYWHQSA-N
XLogP4.48
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 54.48
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

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 46794035
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526187
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 55373299
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567864
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556126
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6035076
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 7981052
4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 76884685
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973937
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985001
(2R)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxy-N-(2,5-dichlorophenyl)propanamide
CID 7701109

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 42902660) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2Cl)o1.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is LZVIKKOFMORFDW-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H15Cl2NO4/c1-10-3-5-13(23-10)6-8-16(21)24-11(2)17(22)20-15-9-12(18)4-7-14(15)19/h3-9,11H,1-2H3,(H,20,22)/b8-6+.
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 368.22 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 42902660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).