[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate

C27H32O6 — CID 71278425

IUPAC[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1(COc2c(-c3ccc4c(c3)CCC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C27H32O6/c1-5-17(6-2)26(29)33-27(13-14-27)16-32-24-21(10-12-23(30-3)25(24)31-4)19-7-9-20-18(15-19)8-11-22(20)28/h7,9-10,12,15,17H,5-6,8,11,13-14,16H2,1-4H3
InChIKeyMNAOXQNADQADCL-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.39
Rot. Bonds10

About [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate

[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate (PubChem CID 71278425) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate
PubChem CID71278425
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1(COc2c(-c3ccc4c(c3)CCC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C27H32O6/c1-5-17(6-2)26(29)33-27(13-14-27)16-32-24-21(10-12-23(30-3)25(24)31-4)19-7-9-20-18(15-19)8-11-22(20)28/h7,9-10,12,15,17H,5-6,8,11,13-14,16H2,1-4H3
InChIKeyMNAOXQNADQADCL-UHFFFAOYSA-N
XLogP5.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate?
The IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate (CID 71278425) is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate.
What is the SMILES notation for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate?
The canonical SMILES for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate is CCC(CC)C(=O)OC1(COc2c(-c3ccc4c(c3)CCC4=O)ccc(OC)c2OC)CC1.
What is the InChIKey of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate?
The InChIKey is MNAOXQNADQADCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-5-17(6-2)26(29)33-27(13-14-27)16-32-24-21(10-12-23(30-3)25(24)31-4)19-7-9-20-18(15-19)8-11-22(20)28/h7,9-10,12,15,17H,5-6,8,11,13-14,16H2,1-4H3.
What are the key properties of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate?
[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate has a molecular weight of 452.55 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate is sourced from PubChem (CID 71278425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).