5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one

C22H26O4 — CID 70170728

IUPAC5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one
SMILESCOc1c(C)ccc(-c2ccc3c(c2)CCC3=O)c1OCC(C)(C)CO
InChIInChI=1S/C22H26O4/c1-14-5-8-18(16-6-9-17-15(11-16)7-10-19(17)24)21(20(14)25-4)26-13-22(2,3)12-23/h5-6,8-9,11,23H,7,10,12-13H2,1-4H3
InChIKeySVMVIHDHQHQJMZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.20
Rot. Bonds6

About 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one

5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one (PubChem CID 70170728) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one
PubChem CID70170728
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one
SMILESCOc1c(C)ccc(-c2ccc3c(c2)CCC3=O)c1OCC(C)(C)CO
InChIInChI=1S/C22H26O4/c1-14-5-8-18(16-6-9-17-15(11-16)7-10-19(17)24)21(20(14)25-4)26-13-22(2,3)12-23/h5-6,8-9,11,23H,7,10,12-13H2,1-4H3
InChIKeySVMVIHDHQHQJMZ-UHFFFAOYSA-N
XLogP4.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67465118
methyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67467714
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate
CID 71279642
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3-dimethylbutanoate
CID 71278444
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] butanoate
CID 67465023
cycloheptyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67464966
2-methylpropyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67463071
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] cyclohexanecarboxylate
CID 71278437
[(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 67466963
5-(3,4-dimethyl-2-propoxyphenyl)-2,3-dihydroinden-1-one
CID 118964821
5-[3,4-dimethoxy-2-(2-methylpropoxy)phenyl]-2,3-dihydroinden-1-one
CID 54577161
cyclobutylmethyl 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
CID 71278396

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one (CID 70170728) is 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one is COc1c(C)ccc(-c2ccc3c(c2)CCC3=O)c1OCC(C)(C)CO.
What is the InChIKey of 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one?
The InChIKey is SVMVIHDHQHQJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-14-5-8-18(16-6-9-17-15(11-16)7-10-19(17)24)21(20(14)25-4)26-13-22(2,3)12-23/h5-6,8-9,11,23H,7,10,12-13H2,1-4H3.
What are the key properties of 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one?
5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one has a molecular weight of 354.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxy-2,2-dimethylpropoxy)-3-methoxy-4-methylphenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 70170728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).