ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate

C17H15ClO5 — CID 54699074

IUPACethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC2=C(C(=O)OC2)C1c1ccccc1Cl
InChIInChI=1S/C17H15ClO5/c1-2-22-17(21)15-12(19)7-9-8-23-16(20)13(9)14(15)10-5-3-4-6-11(10)18/h3-6,14,19H,2,7-8H2,1H3
InChIKeyRGFVVXLAAKBUNR-UHFFFAOYSA-N
MW334.75 g/mol
LogP3.06
Rot. Bonds3

About ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate

ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate (PubChem CID 54699074) has the molecular formula C17H15ClO5 and a molecular weight of 334.75 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
PubChem CID54699074
Molecular FormulaC17H15ClO5
Molecular Weight334.75 g/mol
Exact Mass334.06
IUPAC Nameethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC2=C(C(=O)OC2)C1c1ccccc1Cl
InChIInChI=1S/C17H15ClO5/c1-2-22-17(21)15-12(19)7-9-8-23-16(20)13(9)14(15)10-5-3-4-6-11(10)18/h3-6,14,19H,2,7-8H2,1H3
InChIKeyRGFVVXLAAKBUNR-UHFFFAOYSA-N
XLogP3.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate (CID 54699074) is ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate is CCOC(=O)C1=C(O)CC2=C(C(=O)OC2)C1c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
The InChIKey is RGFVVXLAAKBUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5/c1-2-22-17(21)15-12(19)7-9-8-23-16(20)13(9)14(15)10-5-3-4-6-11(10)18/h3-6,14,19H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate?
ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate has a molecular weight of 334.75 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-carboxylate is sourced from PubChem (CID 54699074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).