ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

C36H33F3N2O6 — CID 11607067

IUPACethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
SMILESCCOC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C36H33F3N2O6/c1-4-46-35(45)25-15-19-27(20-16-25)47-32(42)11-7-8-23-12-21-31(30(22-23)34(44)41(2)3)40-33(43)29-10-6-5-9-28(29)24-13-17-26(18-14-24)36(37,38)39/h5-6,9-10,12-22H,4,7-8,11H2,1-3H3,(H,40,43)
InChIKeyGIKSZVFMYPFRIL-UHFFFAOYSA-N
MW646.66 g/mol
LogP7.43
Rot. Bonds11

About ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate

ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 11607067) has the molecular formula C36H33F3N2O6 and a molecular weight of 646.66 g/mol. Its IUPAC name is ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
PubChem CID11607067
Molecular FormulaC36H33F3N2O6
Molecular Weight646.66 g/mol
Exact Mass646.23
IUPAC Nameethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
SMILESCCOC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C36H33F3N2O6/c1-4-46-35(45)25-15-19-27(20-16-25)47-32(42)11-7-8-23-12-21-31(30(22-23)34(44)41(2)3)40-33(43)29-10-6-5-9-28(29)24-13-17-26(18-14-24)36(37,38)39/h5-6,9-10,12-22H,4,7-8,11H2,1-3H3,(H,40,43)
InChIKeyGIKSZVFMYPFRIL-UHFFFAOYSA-N
XLogP7.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11700403
2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11700534
pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11556689
benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 141251868
[4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
CID 143216312
2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid
CID 66677331
ethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-3-methylbutanoate
CID 70884998
2-O-[[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl] 1-O,1-O-diethyl 1-phenylethane-1,1,2-tricarboxylate;molecular hydrogen
CID 143010248
[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465404
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465405
2-[3-(diethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90719564
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid
CID 162242978

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?
The IUPAC name of ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate (CID 11607067) is ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?
The canonical SMILES for ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is CCOC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?
The InChIKey is GIKSZVFMYPFRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N2O6/c1-4-46-35(45)25-15-19-27(20-16-25)47-32(42)11-7-8-23-12-21-31(30(22-23)34(44)41(2)3)40-33(43)29-10-6-5-9-28(29)24-13-17-26(18-14-24)36(37,38)39/h5-6,9-10,12-22H,4,7-8,11H2,1-3H3,(H,40,43).
What are the key properties of ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate?
ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 646.66 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 11607067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).