methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

C21H33NO8 — CID 177055235

IUPACmethyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOCCOCCOCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO8/c1-21(2,3)30-20(24)22-9-10-26-11-12-27-13-14-28-15-16-29-18-7-5-17(6-8-18)19(23)25-4/h5-8H,9-16H2,1-4H3,(H,22,24)
InChIKeyXMZZGQCZZZGJHH-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.43
Rot. Bonds14

About methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate

methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 177055235) has the molecular formula C21H33NO8 and a molecular weight of 427.49 g/mol. Its IUPAC name is methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
PubChem CID177055235
Molecular FormulaC21H33NO8
Molecular Weight427.49 g/mol
Exact Mass427.22
IUPAC Namemethyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOCCOCCOCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO8/c1-21(2,3)30-20(24)22-9-10-26-11-12-27-13-14-28-15-16-29-18-7-5-17(6-8-18)19(23)25-4/h5-8H,9-16H2,1-4H3,(H,22,24)
InChIKeyXMZZGQCZZZGJHH-UHFFFAOYSA-N
XLogP2.43
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
tert-butyl N-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethyl]carbamate
CID 167312771
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801
methyl 4-(2-acetamidoethoxy)benzoate
CID 3104610
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate (CID 177055235) is methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is COC(=O)c1ccc(OCCOCCOCCOCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
The InChIKey is XMZZGQCZZZGJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO8/c1-21(2,3)30-20(24)22-9-10-26-11-12-27-13-14-28-15-16-29-18-7-5-17(6-8-18)19(23)25-4/h5-8H,9-16H2,1-4H3,(H,22,24).
What are the key properties of methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate?
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 427.49 g/mol, XLogP of 2.43, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 177055235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).