(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid

C21H22O6 — CID 71278477

IUPAC(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OC[C@H](C)C(=O)O)c1OC
InChIInChI=1S/C21H22O6/c1-12(21(23)24)11-27-19-16(8-10-18(25-2)20(19)26-3)13-5-4-6-15-14(13)7-9-17(15)22/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyWLWGKSRDSNLHOF-LBPRGKRZSA-N
MW370.40 g/mol
LogP3.60
Rot. Bonds7

About (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid

(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid (PubChem CID 71278477) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid
PubChem CID71278477
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OC[C@H](C)C(=O)O)c1OC
InChIInChI=1S/C21H22O6/c1-12(21(23)24)11-27-19-16(8-10-18(25-2)20(19)26-3)13-5-4-6-15-14(13)7-9-17(15)22/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyWLWGKSRDSNLHOF-LBPRGKRZSA-N
XLogP3.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate
CID 89420964
3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid
CID 67466830
propan-2-yl N-[1-cyclopropyl-2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]ethyl]carbamate
CID 71279372
3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid
CID 123800940
ethyl N-[1-cyclopropyl-2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]ethyl]carbamate
CID 67465202
2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 118952904
N-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]benzenesulfonamide
CID 123383523
propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
CID 71279394
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate
CID 54578700
propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate
CID 89424606
4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one
CID 54578030
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-cyclopentylacetate
CID 89421061

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid (CID 71278477) is (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid is COc1ccc(-c2cccc3c2CCC3=O)c(OC[C@H](C)C(=O)O)c1OC.
What is the InChIKey of (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid?
The InChIKey is WLWGKSRDSNLHOF-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22O6/c1-12(21(23)24)11-27-19-16(8-10-18(25-2)20(19)26-3)13-5-4-6-15-14(13)7-9-17(15)22/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid?
(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid has a molecular weight of 370.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71278477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).