2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid

C26H28O6 — CID 118952904

IUPAC2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)O)CC2C2CCC2)c1OC
InChIInChI=1S/C26H28O6/c1-30-22-12-10-19(16-7-4-8-18-17(16)9-11-21(18)27)23(24(22)31-2)32-14-26(25(28)29)13-20(26)15-5-3-6-15/h4,7-8,10,12,15,20H,3,5-6,9,11,13-14H2,1-2H3,(H,28,29)
InChIKeyODCPXMIIBZMCMJ-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.77
Rot. Bonds8

About 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid

2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 118952904) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID118952904
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)O)CC2C2CCC2)c1OC
InChIInChI=1S/C26H28O6/c1-30-22-12-10-19(16-7-4-8-18-17(16)9-11-21(18)27)23(24(22)31-2)32-14-26(25(28)29)13-20(26)15-5-3-6-15/h4,7-8,10,12,15,20H,3,5-6,9,11,13-14H2,1-2H3,(H,28,29)
InChIKeyODCPXMIIBZMCMJ-UHFFFAOYSA-N
XLogP4.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 118952904) is 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)O)CC2C2CCC2)c1OC.
What is the InChIKey of 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ODCPXMIIBZMCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-30-22-12-10-19(16-7-4-8-18-17(16)9-11-21(18)27)23(24(22)31-2)32-14-26(25(28)29)13-20(26)15-5-3-6-15/h4,7-8,10,12,15,20H,3,5-6,9,11,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 436.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118952904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).