ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate

C17H20Cl2O5 — CID 118722957

IUPACethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OCCC(=O)OCC)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H20Cl2O5/c1-4-22-14(20)9-10-24-16(11(3)17(21)23-5-2)15-12(18)7-6-8-13(15)19/h6-8,16H,3-5,9-10H2,1-2H3
InChIKeyJDQPIQFLBWNTAU-UHFFFAOYSA-N
MW375.25 g/mol
LogP4.12
Rot. Bonds9

About ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate

ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate (PubChem CID 118722957) has the molecular formula C17H20Cl2O5 and a molecular weight of 375.25 g/mol. Its IUPAC name is ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
PubChem CID118722957
Molecular FormulaC17H20Cl2O5
Molecular Weight375.25 g/mol
Exact Mass374.07
IUPAC Nameethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OCCC(=O)OCC)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H20Cl2O5/c1-4-22-14(20)9-10-24-16(11(3)17(21)23-5-2)15-12(18)7-6-8-13(15)19/h6-8,16H,3-5,9-10H2,1-2H3
InChIKeyJDQPIQFLBWNTAU-UHFFFAOYSA-N
XLogP4.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 54.12
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

Benzoic acid, 2,4-dichloro-, ethyl ester
CID 42026
Ethyl 2-chlorobenzoate
CID 81783
Ethyl 2,6-dichlorobenzoate
CID 2737439
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
Propyl 2-chlorobenzoate
CID 222326
2-Methoxycarbonylprop-2-enyl 2,6-dichlorobenzoate
CID 56945838
Ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
CID 118722958
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722964
ethyl (Z)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722965
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 2,4,6-trichlorobenzoate
CID 127048967
2-(Acetoxy-phenyl-methyl)-acrylic acid methyl ester
CID 10421527
(5S,7R)-5-(4-chlorophenyl)-7-ethyl-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 51360108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate (CID 118722957) is ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate is C=C(C(=O)OCC)C(OCCC(=O)OCC)c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate?
The InChIKey is JDQPIQFLBWNTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2O5/c1-4-22-14(20)9-10-24-16(11(3)17(21)23-5-2)15-12(18)7-6-8-13(15)19/h6-8,16H,3-5,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate?
ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate has a molecular weight of 375.25 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate is sourced from PubChem (CID 118722957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).