ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate

C17H20Cl2O5 — CID 118722958

IUPACethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OCCC(=O)OCC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2O5/c1-4-22-15(20)8-9-24-16(11(3)17(21)23-5-2)13-7-6-12(18)10-14(13)19/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyRCGRJYGMUYWMDS-UHFFFAOYSA-N
MW375.25 g/mol
LogP4.12
Rot. Bonds9

About ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate

ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate (PubChem CID 118722958) has the molecular formula C17H20Cl2O5 and a molecular weight of 375.25 g/mol. Its IUPAC name is ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
PubChem CID118722958
Molecular FormulaC17H20Cl2O5
Molecular Weight375.25 g/mol
Exact Mass374.07
IUPAC Nameethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OCCC(=O)OCC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2O5/c1-4-22-15(20)8-9-24-16(11(3)17(21)23-5-2)13-7-6-12(18)10-14(13)19/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyRCGRJYGMUYWMDS-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate (CID 118722958) is ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate is C=C(C(=O)OCC)C(OCCC(=O)OCC)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate?
The InChIKey is RCGRJYGMUYWMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2O5/c1-4-22-15(20)8-9-24-16(11(3)17(21)23-5-2)13-7-6-12(18)10-14(13)19/h6-7,10,16H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 2-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate?
ethyl 2-[(2,4-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-[(2,4-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate is sourced from PubChem (CID 118722958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).