ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

C24H26O6 — CID 87410695

IUPACethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILES[2H]C([2H])Oc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)OCC)CC2)c1OC
InChIInChI=1S/C24H26O6/c1-4-29-23(26)24(12-13-24)14-30-21-18(9-11-20(27-2)22(21)28-3)15-6-5-7-17-16(15)8-10-19(17)25/h5-7,9,11H,4,8,10,12-14H2,1-3H3/i2D2
InChIKeyKFOPNRBIUMHTQA-CBTSVUPCSA-N
MW412.48 g/mol
LogP4.22
Rot. Bonds9

About ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 87410695) has the molecular formula C24H26O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID87410695
Molecular FormulaC24H26O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Nameethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILES[2H]C([2H])Oc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)OCC)CC2)c1OC
InChIInChI=1S/C24H26O6/c1-4-29-23(26)24(12-13-24)14-30-21-18(9-11-20(27-2)22(21)28-3)15-6-5-7-17-16(15)8-10-19(17)25/h5-7,9,11H,4,8,10,12-14H2,1-3H3/i2D2
InChIKeyKFOPNRBIUMHTQA-CBTSVUPCSA-N
XLogP4.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (CID 87410695) is ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is [2H]C([2H])Oc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)OCC)CC2)c1OC.
What is the InChIKey of ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is KFOPNRBIUMHTQA-CBTSVUPCSA-N. The full InChI is InChI=1S/C24H26O6/c1-4-29-23(26)24(12-13-24)14-30-21-18(9-11-20(27-2)22(21)28-3)15-6-5-7-17-16(15)8-10-19(17)25/h5-7,9,11H,4,8,10,12-14H2,1-3H3/i2D2.
What are the key properties of ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 87410695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).