propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate

C23H26O6 — CID 71279394

IUPACpropan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
SMILESCCOc1c(OC)ccc(-c2cccc3c2CCC3=O)c1OCC(=O)OC(C)C
InChIInChI=1S/C23H26O6/c1-5-27-23-20(26-4)12-10-18(22(23)28-13-21(25)29-14(2)3)15-7-6-8-17-16(15)9-11-19(17)24/h6-8,10,12,14H,5,9,11,13H2,1-4H3
InChIKeyKMLFAVVFCJULRA-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.22
Rot. Bonds8

About propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate

propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate (PubChem CID 71279394) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
PubChem CID71279394
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Namepropan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
SMILESCCOc1c(OC)ccc(-c2cccc3c2CCC3=O)c1OCC(=O)OC(C)C
InChIInChI=1S/C23H26O6/c1-5-27-23-20(26-4)12-10-18(22(23)28-13-21(25)29-14(2)3)15-7-6-8-17-16(15)9-11-19(17)24/h6-8,10,12,14H,5,9,11,13H2,1-4H3
InChIKeyKMLFAVVFCJULRA-UHFFFAOYSA-N
XLogP4.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate (CID 71279394) is propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate is CCOc1c(OC)ccc(-c2cccc3c2CCC3=O)c1OCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate?
The InChIKey is KMLFAVVFCJULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-5-27-23-20(26-4)12-10-18(22(23)28-13-21(25)29-14(2)3)15-7-6-8-17-16(15)9-11-19(17)24/h6-8,10,12,14H,5,9,11,13H2,1-4H3.
What are the key properties of propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate?
propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate has a molecular weight of 398.46 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate is sourced from PubChem (CID 71279394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).