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

C18H12Cl2O5 — CID 7867797

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12Cl2O5/c19-13-4-1-11(14(20)8-13)3-6-18(22)23-9-15(21)12-2-5-16-17(7-12)25-10-24-16/h1-8H,9-10H2/b6-3+
InChIKeyZCHKOKXDJIEBBS-ZZXKWVIFSA-N
MW379.20 g/mol
LogP4.16
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 7867797) has the molecular formula C18H12Cl2O5 and a molecular weight of 379.20 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID7867797
Molecular FormulaC18H12Cl2O5
Molecular Weight379.20 g/mol
Exact Mass378.01
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12Cl2O5/c19-13-4-1-11(14(20)8-13)3-6-18(22)23-9-15(21)12-2-5-16-17(7-12)25-10-24-16/h1-8H,9-10H2/b6-3+
InChIKeyZCHKOKXDJIEBBS-ZZXKWVIFSA-N
XLogP4.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873941
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949482
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665141
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 9270753
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 5194735
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705215
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857121
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589291
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7874122

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 7867797) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1Cl)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is ZCHKOKXDJIEBBS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H12Cl2O5/c19-13-4-1-11(14(20)8-13)3-6-18(22)23-9-15(21)12-2-5-16-17(7-12)25-10-24-16/h1-8H,9-10H2/b6-3+.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 379.20 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 7867797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).