diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

C39H36F3NO9 — CID 11216279

IUPACdiethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1ccc(N(C)C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(OC(C)=O)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H36F3NO9/c1-5-49-36(47)38(37(48)50-6-2,28-12-8-7-9-13-28)24-51-34(45)23-26-16-21-32(33(22-26)52-25(3)44)43(4)35(46)31-15-11-10-14-30(31)27-17-19-29(20-18-27)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3
InChIKeyNZJOGGCZAORTMX-UHFFFAOYSA-N
MW719.71 g/mol
LogP6.72
Rot. Bonds13

About diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (PubChem CID 11216279) has the molecular formula C39H36F3NO9 and a molecular weight of 719.71 g/mol. Its IUPAC name is diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
PubChem CID11216279
Molecular FormulaC39H36F3NO9
Molecular Weight719.71 g/mol
Exact Mass719.23
IUPAC Namediethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1ccc(N(C)C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(OC(C)=O)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H36F3NO9/c1-5-49-36(47)38(37(48)50-6-2,28-12-8-7-9-13-28)24-51-34(45)23-26-16-21-32(33(22-26)52-25(3)44)43(4)35(46)31-15-11-10-14-30(31)27-17-19-29(20-18-27)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3
InChIKeyNZJOGGCZAORTMX-UHFFFAOYSA-N
XLogP6.72
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.71
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The IUPAC name of diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (CID 11216279) is diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is CCOC(=O)C(COC(=O)Cc1ccc(N(C)C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(OC(C)=O)c1)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The InChIKey is NZJOGGCZAORTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3NO9/c1-5-49-36(47)38(37(48)50-6-2,28-12-8-7-9-13-28)24-51-34(45)23-26-16-21-32(33(22-26)52-25(3)44)43(4)35(46)31-15-11-10-14-30(31)27-17-19-29(20-18-27)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3.
What are the key properties of diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate has a molecular weight of 719.71 g/mol, XLogP of 6.72, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[3-acetyloxy-4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is sourced from PubChem (CID 11216279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).