ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

C17H13ClO4 — CID 23267424

IUPACethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(Cl)c12
InChIInChI=1S/C17H13ClO4/c1-2-21-17(20)14-13-12(9-8-11(19)15(13)18)22-16(14)10-6-4-3-5-7-10/h3-9,19H,2H2,1H3
InChIKeyJWSGVZWTADIFSS-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.64
Rot. Bonds3

About ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 23267424) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID23267424
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Nameethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(Cl)c12
InChIInChI=1S/C17H13ClO4/c1-2-21-17(20)14-13-12(9-8-11(19)15(13)18)22-16(14)10-6-4-3-5-7-10/h3-9,19H,2H2,1H3
InChIKeyJWSGVZWTADIFSS-UHFFFAOYSA-N
XLogP4.64
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride
CID 46863701
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
CID 2891801
2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)
CID 44786236
ethyl 5-hydroxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 869250
4-ethyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylic acid
CID 134588362
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
dipropyl 2,5-diphenylfuran-3,4-dicarboxylate
CID 141186958

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate (CID 23267424) is ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(Cl)c12.
What is the InChIKey of ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is JWSGVZWTADIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c1-2-21-17(20)14-13-12(9-8-11(19)15(13)18)22-16(14)10-6-4-3-5-7-10/h3-9,19H,2H2,1H3.
What are the key properties of ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23267424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).