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

C22H28O6 — CID 54165104

IUPAC2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
SMILESCCC1(CC(=O)O)CCCCC1=CCc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C22H28O6/c1-4-22(11-17(23)24)10-6-5-7-14(22)8-9-15-19(25)18-16(12-28-21(18)26)13(2)20(15)27-3/h8,25H,4-7,9-12H2,1-3H3,(H,23,24)
InChIKeyORCOQIITWHYWRH-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.29
Rot. Bonds6

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

2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid (PubChem CID 54165104) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
PubChem CID54165104
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid
SMILESCCC1(CC(=O)O)CCCCC1=CCc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C22H28O6/c1-4-22(11-17(23)24)10-6-5-7-14(22)8-9-15-19(25)18-16(12-28-21(18)26)13(2)20(15)27-3/h8,25H,4-7,9-12H2,1-3H3,(H,23,24)
InChIKeyORCOQIITWHYWRH-UHFFFAOYSA-N
XLogP4.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.29
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-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid (CID 54165104) is 2-[1-ethyl-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-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid is CCC1(CC(=O)O)CCCCC1=CCc1c(O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of 2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
The InChIKey is ORCOQIITWHYWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-4-22(11-17(23)24)10-6-5-7-14(22)8-9-15-19(25)18-16(12-28-21(18)26)13(2)20(15)27-3/h8,25H,4-7,9-12H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid?
2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid has a molecular weight of 388.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylidene]cyclohexyl]acetic acid is sourced from PubChem (CID 54165104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).