ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate

C20H16Cl2O5 — CID 171346415

IUPACethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)OC(=O)C(O)=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2O5/c1-2-26-19(25)20(11-12-3-7-14(21)8-4-12)16(17(23)18(24)27-20)13-5-9-15(22)10-6-13/h3-10,23H,2,11H2,1H3
InChIKeyUGAZATBCWQPKGM-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.36
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate

ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate (PubChem CID 171346415) has the molecular formula C20H16Cl2O5 and a molecular weight of 407.25 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate
PubChem CID171346415
Molecular FormulaC20H16Cl2O5
Molecular Weight407.25 g/mol
Exact Mass406.04
IUPAC Nameethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)OC(=O)C(O)=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2O5/c1-2-26-19(25)20(11-12-3-7-14(21)8-4-12)16(17(23)18(24)27-20)13-5-9-15(22)10-6-13/h3-10,23H,2,11H2,1H3
InChIKeyUGAZATBCWQPKGM-UHFFFAOYSA-N
XLogP4.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate (CID 171346415) is ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate is CCOC(=O)C1(Cc2ccc(Cl)cc2)OC(=O)C(O)=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate?
The InChIKey is UGAZATBCWQPKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O5/c1-2-26-19(25)20(11-12-3-7-14(21)8-4-12)16(17(23)18(24)27-20)13-5-9-15(22)10-6-13/h3-10,23H,2,11H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate?
ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate has a molecular weight of 407.25 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxofuran-2-carboxylate is sourced from PubChem (CID 171346415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).