5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one

C21H24O4 — CID 54577161

IUPAC5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)C)c1OC
InChIInChI=1S/C21H24O4/c1-13(2)12-25-20-17(8-10-19(23-3)21(20)24-4)15-5-7-16-14(11-15)6-9-18(16)22/h5,7-8,10-11,13H,6,9,12H2,1-4H3
InChIKeyXEQVDBSBGWUHFW-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.53
Rot. Bonds6

About 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one

5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one (PubChem CID 54577161) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one
PubChem CID54577161
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)C)c1OC
InChIInChI=1S/C21H24O4/c1-13(2)12-25-20-17(8-10-19(23-3)21(20)24-4)15-5-7-16-14(11-15)6-9-18(16)22/h5,7-8,10-11,13H,6,9,12H2,1-4H3
InChIKeyXEQVDBSBGWUHFW-UHFFFAOYSA-N
XLogP4.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one (CID 54577161) is 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)C)c1OC.
What is the InChIKey of 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is XEQVDBSBGWUHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-13(2)12-25-20-17(8-10-19(23-3)21(20)24-4)15-5-7-16-14(11-15)6-9-18(16)22/h5,7-8,10-11,13H,6,9,12H2,1-4H3.
What are the key properties of 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one?
5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 340.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 54577161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).