7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one

C20H19FO5 — CID 17467094

IUPAC7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one
SMILESCOc1ccc(C(=O)COc2ccc(F)c3c2C(=O)CC3C)cc1OC
InChIInChI=1S/C20H19FO5/c1-11-8-14(22)20-17(7-5-13(21)19(11)20)26-10-15(23)12-4-6-16(24-2)18(9-12)25-3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyYGJQACHQYUJDDZ-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.79
Rot. Bonds6

About 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one

7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one (PubChem CID 17467094) has the molecular formula C20H19FO5 and a molecular weight of 358.37 g/mol. Its IUPAC name is 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one
PubChem CID17467094
Molecular FormulaC20H19FO5
Molecular Weight358.37 g/mol
Exact Mass358.12
IUPAC Name7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one
SMILESCOc1ccc(C(=O)COc2ccc(F)c3c2C(=O)CC3C)cc1OC
InChIInChI=1S/C20H19FO5/c1-11-8-14(22)20-17(7-5-13(21)19(11)20)26-10-15(23)12-4-6-16(24-2)18(9-12)25-3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyYGJQACHQYUJDDZ-UHFFFAOYSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 51935146
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
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CID 174964194
1-(3-bromo-4-methoxyphenyl)-2-(2,4-difluorophenoxy)ethanone
CID 43218884
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CID 8608308
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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one (CID 17467094) is 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one is COc1ccc(C(=O)COc2ccc(F)c3c2C(=O)CC3C)cc1OC.
What is the InChIKey of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one?
The InChIKey is YGJQACHQYUJDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO5/c1-11-8-14(22)20-17(7-5-13(21)19(11)20)26-10-15(23)12-4-6-16(24-2)18(9-12)25-3/h4-7,9,11H,8,10H2,1-3H3.
What are the key properties of 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one?
7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one has a molecular weight of 358.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-4-fluoro-3-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 17467094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).