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

C17H13ClO3 — CID 102167498

IUPACethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(Cl)cc12
InChIInChI=1S/C17H13ClO3/c1-2-20-17(19)15-13-10-12(18)8-9-14(13)21-16(15)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyBEMIOELNBXCSLE-UHFFFAOYSA-N
MW300.74 g/mol
LogP4.93
Rot. Bonds3

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

ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 102167498) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID102167498
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Nameethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(Cl)cc12
InChIInChI=1S/C17H13ClO3/c1-2-20-17(19)15-13-10-12(18)8-9-14(13)21-16(15)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyBEMIOELNBXCSLE-UHFFFAOYSA-N
XLogP4.93
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate (CID 102167498) is ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(Cl)cc12.
What is the InChIKey of ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is BEMIOELNBXCSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-2-20-17(19)15-13-10-12(18)8-9-14(13)21-16(15)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 300.74 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 102167498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).