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

C24H28O6 — CID 71279644

IUPACbutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
SMILESCCCCOC(=O)COc1c(-c2cccc3c2CCC3=O)ccc(OC)c1OCC
InChIInChI=1S/C24H28O6/c1-4-6-14-29-22(26)15-30-23-19(11-13-21(27-3)24(23)28-5-2)16-8-7-9-18-17(16)10-12-20(18)25/h7-9,11,13H,4-6,10,12,14-15H2,1-3H3
InChIKeyCQQXXIKTDIZDTQ-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.61
Rot. Bonds10

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

butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate (PubChem CID 71279644) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
PubChem CID71279644
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Namebutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
SMILESCCCCOC(=O)COc1c(-c2cccc3c2CCC3=O)ccc(OC)c1OCC
InChIInChI=1S/C24H28O6/c1-4-6-14-29-22(26)15-30-23-19(11-13-21(27-3)24(23)28-5-2)16-8-7-9-18-17(16)10-12-20(18)25/h7-9,11,13H,4-6,10,12,14-15H2,1-3H3
InChIKeyCQQXXIKTDIZDTQ-UHFFFAOYSA-N
XLogP4.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate with MolForge

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Related Compounds

propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
CID 71279394
butyl 2-[(1-oxo-2,3-dihydroinden-4-yl)oxy]acetate
CID 60730584
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] pentanoate
CID 54578700
cyclopropylmethyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]acetate
CID 67463796
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
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenyl] 2-methylpropanoate
CID 89420964
4-[3-(3-hydroxy-2,2-dimethylpropoxy)-2,4-dimethoxyphenyl]-2,3-dihydroinden-1-one
CID 54578030
ethyl N-[1-cyclopropyl-2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]ethyl]carbamate
CID 67465202
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 87410695

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate?
The IUPAC name of butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate (CID 71279644) is butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate.
What is the SMILES notation for butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate?
The canonical SMILES for butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate is CCCCOC(=O)COc1c(-c2cccc3c2CCC3=O)ccc(OC)c1OCC.
What is the InChIKey of butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate?
The InChIKey is CQQXXIKTDIZDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-4-6-14-29-22(26)15-30-23-19(11-13-21(27-3)24(23)28-5-2)16-8-7-9-18-17(16)10-12-20(18)25/h7-9,11,13H,4-6,10,12,14-15H2,1-3H3.
What are the key properties of butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate?
butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate has a molecular weight of 412.48 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate is sourced from PubChem (CID 71279644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).