4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one

C22H26O5 — CID 54578030

IUPAC4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OC)c1OCC(C)(C)CO
InChIInChI=1S/C22H26O5/c1-22(2,12-23)13-27-21-19(25-3)11-9-17(20(21)26-4)14-6-5-7-16-15(14)8-10-18(16)24/h5-7,9,11,23H,8,10,12-13H2,1-4H3
InChIKeyFHFPWCSRKNBLAP-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.90
Rot. Bonds7

About 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one

4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one (PubChem CID 54578030) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one
PubChem CID54578030
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OC)c1OCC(C)(C)CO
InChIInChI=1S/C22H26O5/c1-22(2,12-23)13-27-21-19(25-3)11-9-17(20(21)26-4)14-6-5-7-16-15(14)8-10-18(16)24/h5-7,9,11,23H,8,10,12-13H2,1-4H3
InChIKeyFHFPWCSRKNBLAP-UHFFFAOYSA-N
XLogP3.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one (CID 54578030) is 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one is COc1ccc(-c2cccc3c2CCC3=O)c(OC)c1OCC(C)(C)CO.
What is the InChIKey of 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one?
The InChIKey is FHFPWCSRKNBLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-22(2,12-23)13-27-21-19(25-3)11-9-17(20(21)26-4)14-6-5-7-16-15(14)8-10-18(16)24/h5-7,9,11,23H,8,10,12-13H2,1-4H3.
What are the key properties of 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one?
4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one has a molecular weight of 370.45 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 54578030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).