2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid

C18H16O4 — CID 142773604

IUPAC2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
SMILESCCCOc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1
InChIInChI=1S/C18H16O4/c1-2-10-21-13-8-9-15-14(11-13)16(18(19)20)17(22-15)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,20)
InChIKeyJJBKZMUDTMSYRQ-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.59
Rot. Bonds5

About 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid

2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid (PubChem CID 142773604) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
PubChem CID142773604
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
SMILESCCCOc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1
InChIInChI=1S/C18H16O4/c1-2-10-21-13-8-9-15-14(11-13)16(18(19)20)17(22-15)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,20)
InChIKeyJJBKZMUDTMSYRQ-UHFFFAOYSA-N
XLogP4.59
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid (CID 142773604) is 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid is CCCOc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1.
What is the InChIKey of 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid?
The InChIKey is JJBKZMUDTMSYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-10-21-13-8-9-15-14(11-13)16(18(19)20)17(22-15)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,20).
What are the key properties of 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid?
2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).