diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate

C18H17ClO5 — CID 2130365

IUPACdiethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)OCC
InChIInChI=1S/C18H17ClO5/c1-3-22-17(20)15(18(21)23-4-2)11-14-9-10-16(24-14)12-5-7-13(19)8-6-12/h5-11H,3-4H2,1-2H3
InChIKeyULPWUPKFTMMECB-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.11
Rot. Bonds6

About diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate

diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate (PubChem CID 2130365) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate
PubChem CID2130365
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Namediethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)OCC
InChIInChI=1S/C18H17ClO5/c1-3-22-17(20)15(18(21)23-4-2)11-14-9-10-16(24-14)12-5-7-13(19)8-6-12/h5-11H,3-4H2,1-2H3
InChIKeyULPWUPKFTMMECB-UHFFFAOYSA-N
XLogP4.11
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate (CID 2130365) is diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate?
The InChIKey is ULPWUPKFTMMECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-3-22-17(20)15(18(21)23-4-2)11-14-9-10-16(24-14)12-5-7-13(19)8-6-12/h5-11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate?
diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate has a molecular weight of 348.78 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]propanedioate is sourced from PubChem (CID 2130365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).