methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate

C21H16Cl2O4 — CID 102401215

IUPACmethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2O4/c1-12-19(21(25)26-2)17(11-18(24)13-3-7-15(22)8-4-13)20(27-12)14-5-9-16(23)10-6-14/h3-10H,11H2,1-2H3
InChIKeyOONJKUFJFQVQOB-UHFFFAOYSA-N
MW403.26 g/mol
LogP5.77
Rot. Bonds5

About methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate

methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate (PubChem CID 102401215) has the molecular formula C21H16Cl2O4 and a molecular weight of 403.26 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
PubChem CID102401215
Molecular FormulaC21H16Cl2O4
Molecular Weight403.26 g/mol
Exact Mass402.04
IUPAC Namemethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2O4/c1-12-19(21(25)26-2)17(11-18(24)13-3-7-15(22)8-4-13)20(27-12)14-5-9-16(23)10-6-14/h3-10H,11H2,1-2H3
InChIKeyOONJKUFJFQVQOB-UHFFFAOYSA-N
XLogP5.77
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.26
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate (CID 102401215) is methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The InChIKey is OONJKUFJFQVQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O4/c1-12-19(21(25)26-2)17(11-18(24)13-3-7-15(22)8-4-13)20(27-12)14-5-9-16(23)10-6-14/h3-10H,11H2,1-2H3.
What are the key properties of methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate has a molecular weight of 403.26 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 102401215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).