3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid

C24H26O6 — CID 123800940

IUPAC3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(CCC(=O)O)CC2)c1OC
InChIInChI=1S/C24H26O6/c1-28-20-9-7-18(15-4-3-5-17-16(15)6-8-19(17)25)22(23(20)29-2)30-14-24(12-13-24)11-10-21(26)27/h3-5,7,9H,6,8,10-14H2,1-2H3,(H,26,27)
InChIKeyPXGANEIDJGQBHS-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.52
Rot. Bonds9

About 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid

3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid (PubChem CID 123800940) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid
PubChem CID123800940
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(CCC(=O)O)CC2)c1OC
InChIInChI=1S/C24H26O6/c1-28-20-9-7-18(15-4-3-5-17-16(15)6-8-19(17)25)22(23(20)29-2)30-14-24(12-13-24)11-10-21(26)27/h3-5,7,9H,6,8,10-14H2,1-2H3,(H,26,27)
InChIKeyPXGANEIDJGQBHS-UHFFFAOYSA-N
XLogP4.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid with MolForge

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Related Compounds

5-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]pentanoic acid
CID 71279682
2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 118952904
[3-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]oxetan-3-yl]methyl methanesulfonate
CID 86677576
3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2,2-dimethylpropanoic acid
CID 67466830
(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid
CID 71278477
2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 67467370
ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 87410695
methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424561
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate
CID 54578700
propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424547
N-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]benzenesulfonamide
CID 123383523
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate
CID 89420964

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid?
The IUPAC name of 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid (CID 123800940) is 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid.
What is the SMILES notation for 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid?
The canonical SMILES for 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid is COc1ccc(-c2cccc3c2CCC3=O)c(OCC2(CCC(=O)O)CC2)c1OC.
What is the InChIKey of 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid?
The InChIKey is PXGANEIDJGQBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-28-20-9-7-18(15-4-3-5-17-16(15)6-8-19(17)25)22(23(20)29-2)30-14-24(12-13-24)11-10-21(26)27/h3-5,7,9H,6,8,10-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid?
3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropyl]propanoic acid is sourced from PubChem (CID 123800940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).