7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one

C18H13ClO4 — CID 101369911

IUPAC7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(C#CCO)c(CO)c(-c3ccccc3Cl)c21
InChIInChI=1S/C18H13ClO4/c19-15-6-2-1-5-13(15)17-14(9-21)11(4-3-7-20)8-12-10-23-18(22)16(12)17/h1-2,5-6,8,20-21H,7,9-10H2
InChIKeyCGYIIGAWESRDKE-UHFFFAOYSA-N
MW328.75 g/mol
LogP2.51
Rot. Bonds2

About 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one

7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one (PubChem CID 101369911) has the molecular formula C18H13ClO4 and a molecular weight of 328.75 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one
PubChem CID101369911
Molecular FormulaC18H13ClO4
Molecular Weight328.75 g/mol
Exact Mass328.05
IUPAC Name7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(C#CCO)c(CO)c(-c3ccccc3Cl)c21
InChIInChI=1S/C18H13ClO4/c19-15-6-2-1-5-13(15)17-14(9-21)11(4-3-7-20)8-12-10-23-18(22)16(12)17/h1-2,5-6,8,20-21H,7,9-10H2
InChIKeyCGYIIGAWESRDKE-UHFFFAOYSA-N
XLogP2.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one
CID 101369916
5-bromo-7-chloro-3H-2-benzofuran-1-one
CID 67516366
2-chloro-6-(3-hydroxyprop-1-ynyl)phenol
CID 89093985
5-amino-7-chloro-3H-2-benzofuran-1-one
CID 130120783
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 73292298
[5-(2-chlorophenyl)furan-2-yl]methanol
CID 4796268
N-(3,5-dichlorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816523
1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone
CID 58754918
4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
CID 162373408
4-(2-chlorophenyl)-3-methoxy-2H-furan-5-one
CID 19764127
sodium;3H-2-benzofuran-1-one;chloride
CID 174937502

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one?
The IUPAC name of 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one (CID 101369911) is 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one is O=C1OCc2cc(C#CCO)c(CO)c(-c3ccccc3Cl)c21.
What is the InChIKey of 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one?
The InChIKey is CGYIIGAWESRDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4/c19-15-6-2-1-5-13(15)17-14(9-21)11(4-3-7-20)8-12-10-23-18(22)16(12)17/h1-2,5-6,8,20-21H,7,9-10H2.
What are the key properties of 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one?
7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one has a molecular weight of 328.75 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-6-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 101369911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).