[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

C18H13Cl2NO5 — CID 4857121

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2NO5/c19-12-3-4-14(13(20)8-12)21-17(22)9-24-18(23)6-2-11-1-5-15-16(7-11)26-10-25-15/h1-8H,9-10H2,(H,21,22)
InChIKeyMYPJQOSJHKFRAE-UHFFFAOYSA-N
MW394.21 g/mol
LogP3.92
Rot. Bonds5

About [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 4857121) has the molecular formula C18H13Cl2NO5 and a molecular weight of 394.21 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID4857121
Molecular FormulaC18H13Cl2NO5
Molecular Weight394.21 g/mol
Exact Mass393.02
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2NO5/c19-12-3-4-14(13(20)8-12)21-17(22)9-24-18(23)6-2-11-1-5-15-16(7-11)26-10-25-15/h1-8H,9-10H2,(H,21,22)
InChIKeyMYPJQOSJHKFRAE-UHFFFAOYSA-N
XLogP3.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4301607
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857447
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723854
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2555819
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780592
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16596241
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6219876
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3347038
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 4857121) is [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is MYPJQOSJHKFRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO5/c19-12-3-4-14(13(20)8-12)21-17(22)9-24-18(23)6-2-11-1-5-15-16(7-11)26-10-25-15/h1-8H,9-10H2,(H,21,22).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 394.21 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 4857121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).