3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid

C19H20O5 — CID 54135170

IUPAC3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid
SMILESC=Cc1c(C)c2c(c(O)c1CC=C1CCC(C(=O)O)C1)C(=O)OC2
InChIInChI=1S/C19H20O5/c1-3-13-10(2)15-9-24-19(23)16(15)17(20)14(13)7-5-11-4-6-12(8-11)18(21)22/h3,5,12,20H,1,4,6-9H2,2H3,(H,21,22)
InChIKeyNXEFPEVTZJSVOM-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.37
Rot. Bonds4

About 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid

3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid (PubChem CID 54135170) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid
PubChem CID54135170
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid
SMILESC=Cc1c(C)c2c(c(O)c1CC=C1CCC(C(=O)O)C1)C(=O)OC2
InChIInChI=1S/C19H20O5/c1-3-13-10(2)15-9-24-19(23)16(15)17(20)14(13)7-5-11-4-6-12(8-11)18(21)22/h3,5,12,20H,1,4,6-9H2,2H3,(H,21,22)
InChIKeyNXEFPEVTZJSVOM-UHFFFAOYSA-N
XLogP3.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid (CID 54135170) is 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid is C=Cc1c(C)c2c(c(O)c1CC=C1CCC(C(=O)O)C1)C(=O)OC2.
What is the InChIKey of 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid?
The InChIKey is NXEFPEVTZJSVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-3-13-10(2)15-9-24-19(23)16(15)17(20)14(13)7-5-11-4-6-12(8-11)18(21)22/h3,5,12,20H,1,4,6-9H2,2H3,(H,21,22).
What are the key properties of 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid?
3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-ethenyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 54135170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).