ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate

C29H34O6 — CID 142632161

IUPACethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(OCC(C)(C)c2ccc(OCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H34O6/c1-5-31-24-14-12-23(13-15-24)29(3,4)21-34-28(22-10-8-7-9-11-22)35-26-18-16-25(17-19-26)33-20-27(30)32-6-2/h7-19,28H,5-6,20-21H2,1-4H3
InChIKeyMSUKRVTZBINVHF-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.10
Rot. Bonds13

About ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate

ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate (PubChem CID 142632161) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate
PubChem CID142632161
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Nameethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(OCC(C)(C)c2ccc(OCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H34O6/c1-5-31-24-14-12-23(13-15-24)29(3,4)21-34-28(22-10-8-7-9-11-22)35-26-18-16-25(17-19-26)33-20-27(30)32-6-2/h7-19,28H,5-6,20-21H2,1-4H3
InChIKeyMSUKRVTZBINVHF-UHFFFAOYSA-N
XLogP6.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate (CID 142632161) is ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate is CCOC(=O)COc1ccc(OC(OCC(C)(C)c2ccc(OCC)cc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate?
The InChIKey is MSUKRVTZBINVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O6/c1-5-31-24-14-12-23(13-15-24)29(3,4)21-34-28(22-10-8-7-9-11-22)35-26-18-16-25(17-19-26)33-20-27(30)32-6-2/h7-19,28H,5-6,20-21H2,1-4H3.
What are the key properties of ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate?
ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate has a molecular weight of 478.59 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]-phenylmethoxy]phenoxy]acetate is sourced from PubChem (CID 142632161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).