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

C39H36F3NO9 — CID 11181681

IUPACdiethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccc(C)cc2-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)50-6-2,28-10-8-7-9-11-28)23-51-34(45)22-26-13-19-32(33(21-26)52-25(4)44)43-35(46)30-18-12-24(3)20-31(30)27-14-16-29(17-15-27)39(40,41)42/h7-21H,5-6,22-23H2,1-4H3,(H,43,46)
InChIKeyYUAHGRVOXHZDPD-UHFFFAOYSA-N
MW719.71 g/mol
LogP7.01
Rot. Bonds13

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

diethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (PubChem CID 11181681) has the molecular formula C39H36F3NO9 and a molecular weight of 719.71 g/mol. Its IUPAC name is diethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
PubChem CID11181681
Molecular FormulaC39H36F3NO9
Molecular Weight719.71 g/mol
Exact Mass719.23
IUPAC Namediethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccc(C)cc2-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)50-6-2,28-10-8-7-9-11-28)23-51-34(45)22-26-13-19-32(33(21-26)52-25(4)44)43-35(46)30-18-12-24(3)20-31(30)27-14-16-29(17-15-27)39(40,41)42/h7-21H,5-6,22-23H2,1-4H3,(H,43,46)
InChIKeyYUAHGRVOXHZDPD-UHFFFAOYSA-N
XLogP7.01
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.71
LogP ≤ 57.01
H-Bond Donors ≤ 51
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-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The IUPAC name of diethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (CID 11181681) is diethyl 2-[[2-[3-acetyloxy-4-[[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-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is CCOC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccc(C)cc2-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-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The InChIKey is YUAHGRVOXHZDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3NO9/c1-5-49-36(47)38(37(48)50-6-2,28-10-8-7-9-11-28)23-51-34(45)22-26-13-19-32(33(21-26)52-25(4)44)43-35(46)30-18-12-24(3)20-31(30)27-14-16-29(17-15-27)39(40,41)42/h7-21H,5-6,22-23H2,1-4H3,(H,43,46).
What are the key properties of diethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
diethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate has a molecular weight of 719.71 g/mol, XLogP of 7.01, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[3-acetyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is sourced from PubChem (CID 11181681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).