benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate

C41H35F3N2O6 — CID 141251868

IUPACbenzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate
SMILESCN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)ccc1NC(=O)c1c(-c2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C41H35F3N2O6/c1-46(2)39(49)33-25-27(13-9-18-36(47)52-31-22-20-30(21-23-31)40(50)51-26-28-11-5-3-6-12-28)19-24-35(33)45-38(48)37-32(29-14-7-4-8-15-29)16-10-17-34(37)41(42,43)44/h3-8,10-12,14-17,19-25H,9,13,18,26H2,1-2H3,(H,45,48)
InChIKeyZASCHZHMRQOWQZ-UHFFFAOYSA-N
MW708.73 g/mol
LogP8.61
Rot. Bonds12

About benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate

benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate (PubChem CID 141251868) has the molecular formula C41H35F3N2O6 and a molecular weight of 708.73 g/mol. Its IUPAC name is benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate
PubChem CID141251868
Molecular FormulaC41H35F3N2O6
Molecular Weight708.73 g/mol
Exact Mass708.24
IUPAC Namebenzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate
SMILESCN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)ccc1NC(=O)c1c(-c2ccccc2)cccc1C(F)(F)F
InChIInChI=1S/C41H35F3N2O6/c1-46(2)39(49)33-25-27(13-9-18-36(47)52-31-22-20-30(21-23-31)40(50)51-26-28-11-5-3-6-12-28)19-24-35(33)45-38(48)37-32(29-14-7-4-8-15-29)16-10-17-34(37)41(42,43)44/h3-8,10-12,14-17,19-25H,9,13,18,26H2,1-2H3,(H,45,48)
InChIKeyZASCHZHMRQOWQZ-UHFFFAOYSA-N
XLogP8.61
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.73
LogP ≤ 58.61
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

methyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]-3-propan-2-ylbenzoate
CID 141251846
2-phenylmethoxyethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11700534
ethyl 3-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]propanoate
CID 141251877
ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11607067
pyridin-3-ylmethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11556689
[2-(dimethylamino)-2-oxoethyl] 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11700403
[4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
CID 143216312
N-[2-[ethyl(methyl)carbamoyl]phenyl]-2-phenyl-6-(trifluoromethyl)benzamide
CID 141139573
2-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-ethoxycarbonylbenzoic acid
CID 66677331
benzyl 4-tridecanoyloxybenzoate
CID 22002898
benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199
2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 151958542

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate?
The IUPAC name of benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate (CID 141251868) is benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate.
What is the SMILES notation for benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate?
The canonical SMILES for benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate is CN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)ccc1NC(=O)c1c(-c2ccccc2)cccc1C(F)(F)F.
What is the InChIKey of benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate?
The InChIKey is ZASCHZHMRQOWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N2O6/c1-46(2)39(49)33-25-27(13-9-18-36(47)52-31-22-20-30(21-23-31)40(50)51-26-28-11-5-3-6-12-28)19-24-35(33)45-38(48)37-32(29-14-7-4-8-15-29)16-10-17-34(37)41(42,43)44/h3-8,10-12,14-17,19-25H,9,13,18,26H2,1-2H3,(H,45,48).
What are the key properties of benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate?
benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate has a molecular weight of 708.73 g/mol, XLogP of 8.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-phenyl-6-(trifluoromethyl)benzoyl]amino]phenyl]butanoyloxy]benzoate is sourced from PubChem (CID 141251868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).