2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid

C16H13ClO4 — CID 104546150

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1C(O)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H13ClO4/c17-10-7-9-5-6-21-15(9)13(8-10)14(18)11-3-1-2-4-12(11)16(19)20/h1-4,7-8,14,18H,5-6H2,(H,19,20)
InChIKeyYQGXFDMQEZSOTC-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.05
Rot. Bonds3

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid (PubChem CID 104546150) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid
PubChem CID104546150
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1C(O)c1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H13ClO4/c17-10-7-9-5-6-21-15(9)13(8-10)14(18)11-3-1-2-4-12(11)16(19)20/h1-4,7-8,14,18H,5-6H2,(H,19,20)
InChIKeyYQGXFDMQEZSOTC-UHFFFAOYSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2-fluorophenyl)methanol
CID 104543259
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,6-difluorophenyl)methanol
CID 104543072
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(5-chlorofuran-2-yl)methanol
CID 106688939
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2-fluoro-4-methylphenyl)methanol
CID 104543145
(4-bromo-2-fluorophenyl)-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methanol
CID 104543168
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,4-difluoro-5-methylphenyl)methanol
CID 104543117
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2,2-difluoroethanol
CID 104632781
(2-chlorophenyl)-(2,3-dihydro-1-benzofuran-7-yl)methanol
CID 114743289
5-chloro-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543711
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-ethylbutan-1-ol
CID 104543070
5-(4-chlorophenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69167894
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-2-(2-methylphenyl)ethanamine
CID 104545460

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid (CID 104546150) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid is O=C(O)c1ccccc1C(O)c1cc(Cl)cc2c1OCC2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid?
The InChIKey is YQGXFDMQEZSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c17-10-7-9-5-6-21-15(9)13(8-10)14(18)11-3-1-2-4-12(11)16(19)20/h1-4,7-8,14,18H,5-6H2,(H,19,20).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid?
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-hydroxymethyl]benzoic acid is sourced from PubChem (CID 104546150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).