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

C41H40F3NO9 — CID 11193498

IUPACdiethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCCC(=O)Oc1cc(CC(=O)OCC(C(=O)OCC)(C(=O)OCC)c2ccccc2)ccc1NC(=O)c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H40F3NO9/c1-5-11-35(46)54-34-23-27(24-36(47)53-25-40(38(49)51-6-2,39(50)52-7-3)29-12-9-8-10-13-29)15-21-33(34)45-37(48)31-20-14-26(4)22-32(31)28-16-18-30(19-17-28)41(42,43)44/h8-10,12-23H,5-7,11,24-25H2,1-4H3,(H,45,48)
InChIKeyKDDZCNVHGAWOBD-UHFFFAOYSA-N
MW747.76 g/mol
LogP7.79
Rot. Bonds15

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

diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (PubChem CID 11193498) has the molecular formula C41H40F3NO9 and a molecular weight of 747.76 g/mol. Its IUPAC name is diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
PubChem CID11193498
Molecular FormulaC41H40F3NO9
Molecular Weight747.76 g/mol
Exact Mass747.27
IUPAC Namediethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
SMILESCCCC(=O)Oc1cc(CC(=O)OCC(C(=O)OCC)(C(=O)OCC)c2ccccc2)ccc1NC(=O)c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H40F3NO9/c1-5-11-35(46)54-34-23-27(24-36(47)53-25-40(38(49)51-6-2,39(50)52-7-3)29-12-9-8-10-13-29)15-21-33(34)45-37(48)31-20-14-26(4)22-32(31)28-16-18-30(19-17-28)41(42,43)44/h8-10,12-23H,5-7,11,24-25H2,1-4H3,(H,45,48)
InChIKeyKDDZCNVHGAWOBD-UHFFFAOYSA-N
XLogP7.79
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.76
LogP ≤ 57.79
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-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The IUPAC name of diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate (CID 11193498) is diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is CCCC(=O)Oc1cc(CC(=O)OCC(C(=O)OCC)(C(=O)OCC)c2ccccc2)ccc1NC(=O)c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
The InChIKey is KDDZCNVHGAWOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3NO9/c1-5-11-35(46)54-34-23-27(24-36(47)53-25-40(38(49)51-6-2,39(50)52-7-3)29-12-9-8-10-13-29)15-21-33(34)45-37(48)31-20-14-26(4)22-32(31)28-16-18-30(19-17-28)41(42,43)44/h8-10,12-23H,5-7,11,24-25H2,1-4H3,(H,45,48).
What are the key properties of diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate?
diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate has a molecular weight of 747.76 g/mol, XLogP of 7.79, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[3-butanoyloxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate is sourced from PubChem (CID 11193498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).