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

C22H18Cl2O4 — CID 102401216

IUPACethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2O4/c1-3-27-22(26)20-13(2)28-21(15-6-10-17(24)11-7-15)18(20)12-19(25)14-4-8-16(23)9-5-14/h4-11H,3,12H2,1-2H3
InChIKeyIRMAANXYEHPFMT-UHFFFAOYSA-N
MW417.29 g/mol
LogP6.16
Rot. Bonds6

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

ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate (PubChem CID 102401216) has the molecular formula C22H18Cl2O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
PubChem CID102401216
Molecular FormulaC22H18Cl2O4
Molecular Weight417.29 g/mol
Exact Mass416.06
IUPAC Nameethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2O4/c1-3-27-22(26)20-13(2)28-21(15-6-10-17(24)11-7-15)18(20)12-19(25)14-4-8-16(23)9-5-14/h4-11H,3,12H2,1-2H3
InChIKeyIRMAANXYEHPFMT-UHFFFAOYSA-N
XLogP6.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate (CID 102401216) is ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
The InChIKey is IRMAANXYEHPFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4/c1-3-27-22(26)20-13(2)28-21(15-6-10-17(24)11-7-15)18(20)12-19(25)14-4-8-16(23)9-5-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate?
ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate has a molecular weight of 417.29 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-4-[2-(4-chlorophenyl)-2-oxoethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 102401216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).