ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate

C17H13ClO4 — CID 134601764

IUPACethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Cl)c2)oc2ccc(O)cc12
InChIInChI=1S/C17H13ClO4/c1-2-21-17(20)15-13-9-12(19)6-7-14(13)22-16(15)10-4-3-5-11(18)8-10/h3-9,19H,2H2,1H3
InChIKeyDZXAOGZCDKTGFV-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.64
Rot. Bonds3

About ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate

ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate (PubChem CID 134601764) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
PubChem CID134601764
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Nameethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(Cl)c2)oc2ccc(O)cc12
InChIInChI=1S/C17H13ClO4/c1-2-21-17(20)15-13-9-12(19)6-7-14(13)22-16(15)10-4-3-5-11(18)8-10/h3-9,19H,2H2,1H3
InChIKeyDZXAOGZCDKTGFV-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-2-methyl-3-benzofurancarboxylate
CID 81704
3-Dibenzofuranol, 8-chloro-
CID 3016682
Ketone, 3-benzoylbenzofuran-5-yl hydroperoxymethyl
CID 755496
Ethyl 5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
CID 624750
2-[6-(4-Hydroxy-3-propan-2-ylphenoxy)-5,7-dimethyl-1-benzofuran-3-yl]acetic acid
CID 22228621
Ebenfuran II
CID 10266789
(2,5-Dimethoxyphenyl)(5-hydroxy-1-benzofuran-3-yl)methanone
CID 626866
(5-Hydroxy-1-benzofuran-3-yl)(4-methoxyphenyl)methanone
CID 687117
(2,5-Dihydroxyphenyl)(5-hydroxy-3-benzofuranyl)methanone
CID 687118
2-Methyl-5-[(2-methylphenyl)methoxy]-1-benzofuran-3-carboxylic acid
CID 702034
5-[(2-Fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 708273
Ethyl 5-hydroxy-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
CID 803446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate (CID 134601764) is ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2cccc(Cl)c2)oc2ccc(O)cc12.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate?
The InChIKey is DZXAOGZCDKTGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c1-2-21-17(20)15-13-9-12(19)6-7-14(13)22-16(15)10-4-3-5-11(18)8-10/h3-9,19H,2H2,1H3.
What are the key properties of ethyl 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate?
ethyl 2-(3-chlorophenyl)-5-hydroxy-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 2-(3-chlorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 134601764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).