ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate

C26H35NO6 — CID 58853697

IUPACethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cccc(CCNC(=O)OC(C)(C)C)c2)cc1C
InChIInChI=1S/C26H35NO6/c1-8-30-23(28)26(6,7)32-22-13-12-21(16-18(22)2)31-20-11-9-10-19(17-20)14-15-27-24(29)33-25(3,4)5/h9-13,16-17H,8,14-15H2,1-7H3,(H,27,29)
InChIKeyZBKDQAOGBOSOET-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.58
Rot. Bonds9

About ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate

ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate (PubChem CID 58853697) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate
PubChem CID58853697
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Oc2cccc(CCNC(=O)OC(C)(C)C)c2)cc1C
InChIInChI=1S/C26H35NO6/c1-8-30-23(28)26(6,7)32-22-13-12-21(16-18(22)2)31-20-11-9-10-19(17-20)14-15-27-24(29)33-25(3,4)5/h9-13,16-17H,8,14-15H2,1-7H3,(H,27,29)
InChIKeyZBKDQAOGBOSOET-UHFFFAOYSA-N
XLogP5.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate with MolForge

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Related Compounds

ethyl 2-[4-[3-(2-cyanoethenyl)phenoxy]-2-methylphenoxy]-2-methylpropanoate
CID 69121808
ethyl 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-2-methylpropanoate
CID 23563104
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
CID 69346277
ethyl 2-methyl-2-[4-[2-[[2-methyl-2-(3-methylphenoxy)propanoyl]amino]ethyl]phenoxy]propanoate
CID 21322656
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
methyl 3-[3-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]phenoxy]phenyl]propanoate
CID 14779906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate (CID 58853697) is ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(Oc2cccc(CCNC(=O)OC(C)(C)C)c2)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate?
The InChIKey is ZBKDQAOGBOSOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6/c1-8-30-23(28)26(6,7)32-22-13-12-21(16-18(22)2)31-20-11-9-10-19(17-20)14-15-27-24(29)33-25(3,4)5/h9-13,16-17H,8,14-15H2,1-7H3,(H,27,29).
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate?
ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate has a molecular weight of 457.57 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate is sourced from PubChem (CID 58853697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).