methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate

C35H50F3N3O16 — CID 142403238

IUPACmethyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C35H50F3N3O16/c1-47-34(42)28-24-29(35(36,37)38)26-31(25-28)57-23-22-56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-50-9-8-49-7-6-48-5-4-39-32-3-2-30(40(43)44)27-33(32)41(45)46/h2-3,24-27,39H,4-23H2,1H3
InChIKeyPOUZTCAFCQDNTA-UHFFFAOYSA-N
MW825.78 g/mol
LogP3.95
Rot. Bonds35

About methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate

methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate (PubChem CID 142403238) has the molecular formula C35H50F3N3O16 and a molecular weight of 825.78 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate
PubChem CID142403238
Molecular FormulaC35H50F3N3O16
Molecular Weight825.78 g/mol
Exact Mass825.31
IUPAC Namemethyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C35H50F3N3O16/c1-47-34(42)28-24-29(35(36,37)38)26-31(25-28)57-23-22-56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-50-9-8-49-7-6-48-5-4-39-32-3-2-30(40(43)44)27-33(32)41(45)46/h2-3,24-27,39H,4-23H2,1H3
InChIKeyPOUZTCAFCQDNTA-UHFFFAOYSA-N
XLogP3.95
TPSA216.91 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.78
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate with MolForge

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Related Compounds

methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate
CID 55405642
(E)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]prop-2-enoic acid
CID 142403229
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
CID 159150951
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
2-[4-(2-methoxyethoxy)-2-nitroanilino]ethanol
CID 19851150
4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 60971159

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate (CID 142403238) is methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate?
The InChIKey is POUZTCAFCQDNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F3N3O16/c1-47-34(42)28-24-29(35(36,37)38)26-31(25-28)57-23-22-56-21-20-55-19-18-54-17-16-53-15-14-52-13-12-51-11-10-50-9-8-49-7-6-48-5-4-39-32-3-2-30(40(43)44)27-33(32)41(45)46/h2-3,24-27,39H,4-23H2,1H3.
What are the key properties of methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate?
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate has a molecular weight of 825.78 g/mol, XLogP of 3.95, 35 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 142403238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).