2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate

C22H20Cl2O6 — CID 155559439

IUPAC2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCCOC(=O)C(=C)C(O)c1ccc(Cl)cc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2O6/c1-13(19(25)15-3-7-17(23)8-4-15)21(27)29-11-12-30-22(28)14(2)20(26)16-5-9-18(24)10-6-16/h3-10,19-20,25-26H,1-2,11-12H2
InChIKeyMROJMBIYSSSXTD-UHFFFAOYSA-N
MW451.30 g/mol
LogP3.96
Rot. Bonds9

About 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate

2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 155559439) has the molecular formula C22H20Cl2O6 and a molecular weight of 451.30 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID155559439
Molecular FormulaC22H20Cl2O6
Molecular Weight451.30 g/mol
Exact Mass450.06
IUPAC Name2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCCOC(=O)C(=C)C(O)c1ccc(Cl)cc1)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl2O6/c1-13(19(25)15-3-7-17(23)8-4-15)21(27)29-11-12-30-22(28)14(2)20(26)16-5-9-18(24)10-6-16/h3-10,19-20,25-26H,1-2,11-12H2
InChIKeyMROJMBIYSSSXTD-UHFFFAOYSA-N
XLogP3.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Chloropropylate
CID 22094
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
Ethyl 2-[(2,6-dichlorophenyl)-(3-ethoxy-3-oxopropoxy)methyl]prop-2-enoate
CID 118722957
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
[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-chlorobenzoate
CID 145949469
[4-(3-chlorophenyl)-5-oxo-2H-furan-2-yl]methyl 4-chlorobenzoate
CID 487994
3-(4-Chlorophenyl)-3-hydroxypropanoic acid
CID 11390037
2-[[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl 2-(4-chlorophenyl)acetate
CID 71769134
(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73347533
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 118722960

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate (CID 155559439) is 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCCOC(=O)C(=C)C(O)c1ccc(Cl)cc1)C(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is MROJMBIYSSSXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O6/c1-13(19(25)15-3-7-17(23)8-4-15)21(27)29-11-12-30-22(28)14(2)20(26)16-5-9-18(24)10-6-16/h3-10,19-20,25-26H,1-2,11-12H2.
What are the key properties of 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate?
2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 451.30 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 155559439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).