2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid

C20H24O6 — CID 54460821

IUPAC2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
SMILESCOc1c(C)c2c(c(O)c1CC=C1CCCCC1CC(=O)O)C(=O)OC2
InChIInChI=1S/C20H24O6/c1-11-15-10-26-20(24)17(15)18(23)14(19(11)25-2)8-7-12-5-3-4-6-13(12)9-16(21)22/h7,13,23H,3-6,8-10H2,1-2H3,(H,21,22)
InChIKeyXBLZTNXPWKFSAF-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.51
Rot. Bonds5

About 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid

2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid (PubChem CID 54460821) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
PubChem CID54460821
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
SMILESCOc1c(C)c2c(c(O)c1CC=C1CCCCC1CC(=O)O)C(=O)OC2
InChIInChI=1S/C20H24O6/c1-11-15-10-26-20(24)17(15)18(23)14(19(11)25-2)8-7-12-5-3-4-6-13(12)9-16(21)22/h7,13,23H,3-6,8-10H2,1-2H3,(H,21,22)
InChIKeyXBLZTNXPWKFSAF-UHFFFAOYSA-N
XLogP3.51
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
The IUPAC name of 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid (CID 54460821) is 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid is COc1c(C)c2c(c(O)c1CC=C1CCCCC1CC(=O)O)C(=O)OC2.
What is the InChIKey of 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
The InChIKey is XBLZTNXPWKFSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-11-15-10-26-20(24)17(15)18(23)14(19(11)25-2)8-7-12-5-3-4-6-13(12)9-16(21)22/h7,13,23H,3-6,8-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid has a molecular weight of 360.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid is sourced from PubChem (CID 54460821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).