methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate

C19H12Cl2O5 — CID 54676219

IUPACmethyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)C(=C1OC(=O)C(c2ccc(Cl)cc2)=C1O)c1ccc(Cl)cc1
InChIInChI=1S/C19H12Cl2O5/c1-25-18(23)15(11-4-8-13(21)9-5-11)17-16(22)14(19(24)26-17)10-2-6-12(20)7-3-10/h2-9,22H,1H3
InChIKeyJBQCSDVNSJFDOK-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.40
Rot. Bonds3

About methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate

methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate (PubChem CID 54676219) has the molecular formula C19H12Cl2O5 and a molecular weight of 391.21 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
PubChem CID54676219
Molecular FormulaC19H12Cl2O5
Molecular Weight391.21 g/mol
Exact Mass390.01
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCOC(=O)C(=C1OC(=O)C(c2ccc(Cl)cc2)=C1O)c1ccc(Cl)cc1
InChIInChI=1S/C19H12Cl2O5/c1-25-18(23)15(11-4-8-13(21)9-5-11)17-16(22)14(19(24)26-17)10-2-6-12(20)7-3-10/h2-9,22H,1H3
InChIKeyJBQCSDVNSJFDOK-UHFFFAOYSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
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 methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate (CID 54676219) is methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate is COC(=O)C(=C1OC(=O)C(c2ccc(Cl)cc2)=C1O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
The InChIKey is JBQCSDVNSJFDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2O5/c1-25-18(23)15(11-4-8-13(21)9-5-11)17-16(22)14(19(24)26-17)10-2-6-12(20)7-3-10/h2-9,22H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate?
methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate has a molecular weight of 391.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 54676219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).