methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate

C18H15ClO5 — CID 15337970

IUPACmethyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)c2cc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C18H15ClO5/c1-22-18(21)11-2-5-14(6-3-11)23-10-15(20)17-9-12-8-13(19)4-7-16(12)24-17/h2-9,15,20H,10H2,1H3
InChIKeyQMZGHUOCCDICFD-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.99
Rot. Bonds5

About methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate

methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate (PubChem CID 15337970) has the molecular formula C18H15ClO5 and a molecular weight of 346.77 g/mol. Its IUPAC name is methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate
PubChem CID15337970
Molecular FormulaC18H15ClO5
Molecular Weight346.77 g/mol
Exact Mass346.06
IUPAC Namemethyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)c2cc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C18H15ClO5/c1-22-18(21)11-2-5-14(6-3-11)23-10-15(20)17-9-12-8-13(19)4-7-16(12)24-17/h2-9,15,20H,10H2,1H3
InChIKeyQMZGHUOCCDICFD-UHFFFAOYSA-N
XLogP3.99
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate?
The IUPAC name of methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate (CID 15337970) is methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate is COC(=O)c1ccc(OCC(O)c2cc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate?
The InChIKey is QMZGHUOCCDICFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO5/c1-22-18(21)11-2-5-14(6-3-11)23-10-15(20)17-9-12-8-13(19)4-7-16(12)24-17/h2-9,15,20H,10H2,1H3.
What are the key properties of methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate?
methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate has a molecular weight of 346.77 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethoxy]benzoate is sourced from PubChem (CID 15337970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).