2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate

C24H26O6 — CID 118964820

IUPAC2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate
SMILESCOc1c(O)ccc(-c2ccc3c(c2)CCC3=O)c1OCCOC(=O)C1CCCC1
InChIInChI=1S/C24H26O6/c1-28-23-21(26)11-9-19(17-6-8-18-16(14-17)7-10-20(18)25)22(23)29-12-13-30-24(27)15-4-2-3-5-15/h6,8-9,11,14-15,26H,2-5,7,10,12-13H2,1H3
InChIKeyPRKKUJSNIWMQBF-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.31
Rot. Bonds7

About 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate

2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate (PubChem CID 118964820) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate.

Molecular Properties

Compound Name2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate
PubChem CID118964820
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate
SMILESCOc1c(O)ccc(-c2ccc3c(c2)CCC3=O)c1OCCOC(=O)C1CCCC1
InChIInChI=1S/C24H26O6/c1-28-23-21(26)11-9-19(17-6-8-18-16(14-17)7-10-20(18)25)22(23)29-12-13-30-24(27)15-4-2-3-5-15/h6,8-9,11,14-15,26H,2-5,7,10,12-13H2,1H3
InChIKeyPRKKUJSNIWMQBF-UHFFFAOYSA-N
XLogP4.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate?
The IUPAC name of 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate (CID 118964820) is 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate.
What is the SMILES notation for 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate?
The canonical SMILES for 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate is COc1c(O)ccc(-c2ccc3c(c2)CCC3=O)c1OCCOC(=O)C1CCCC1.
What is the InChIKey of 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate?
The InChIKey is PRKKUJSNIWMQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-28-23-21(26)11-9-19(17-6-8-18-16(14-17)7-10-20(18)25)22(23)29-12-13-30-24(27)15-4-2-3-5-15/h6,8-9,11,14-15,26H,2-5,7,10,12-13H2,1H3.
What are the key properties of 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate?
2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-methoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]ethyl cyclopentanecarboxylate is sourced from PubChem (CID 118964820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).