4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid

C16H11NO4 — CID 126667478

IUPAC4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)OCC2
InChIInChI=1S/C16H11NO4/c17-8-9-5-11-3-4-21-15(11)13(6-9)10-1-2-12(16(19)20)14(18)7-10/h1-2,5-7,18H,3-4H2,(H,19,20)
InChIKeyWZNKNNAXHWUUNN-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.56
Rot. Bonds2

About 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid

4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid (PubChem CID 126667478) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid
PubChem CID126667478
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)OCC2
InChIInChI=1S/C16H11NO4/c17-8-9-5-11-3-4-21-15(11)13(6-9)10-1-2-12(16(19)20)14(18)7-10/h1-2,5-7,18H,3-4H2,(H,19,20)
InChIKeyWZNKNNAXHWUUNN-UHFFFAOYSA-N
XLogP2.56
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid (CID 126667478) is 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid is N#Cc1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)OCC2.
What is the InChIKey of 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid?
The InChIKey is WZNKNNAXHWUUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c17-8-9-5-11-3-4-21-15(11)13(6-9)10-1-2-12(16(19)20)14(18)7-10/h1-2,5-7,18H,3-4H2,(H,19,20).
What are the key properties of 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid?
4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 126667478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).