[4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C39H33F5N2O9 — CID 130396633

IUPAC[4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCc1cc(N2C(=O)C3C4C(=O)N(C)C(=O)C4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H33F5N2O9/c1-21-20-25(46-35(50)31-29-30(32(31)36(46)51)34(49)45(2)33(29)48)10-7-23(21)16-19-54-28(47)15-6-22-4-11-27(12-5-22)55-37(52)24-8-13-26(14-9-24)53-18-3-17-38(40,41)39(42,43)44/h4-15,20,29-32H,3,16-19H2,1-2H3/b15-6+
InChIKeyNBEOMHMBZWMWSI-GIDUJCDVSA-N
MW768.69 g/mol
LogP5.72
Rot. Bonds13

About [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 130396633) has the molecular formula C39H33F5N2O9 and a molecular weight of 768.69 g/mol. Its IUPAC name is [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
PubChem CID130396633
Molecular FormulaC39H33F5N2O9
Molecular Weight768.69 g/mol
Exact Mass768.21
IUPAC Name[4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCc1cc(N2C(=O)C3C4C(=O)N(C)C(=O)C4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H33F5N2O9/c1-21-20-25(46-35(50)31-29-30(32(31)36(46)51)34(49)45(2)33(29)48)10-7-23(21)16-19-54-28(47)15-6-22-4-11-27(12-5-22)55-37(52)24-8-13-26(14-9-24)53-18-3-17-38(40,41)39(42,43)44/h4-15,20,29-32H,3,16-19H2,1-2H3/b15-6+
InChIKeyNBEOMHMBZWMWSI-GIDUJCDVSA-N
XLogP5.72
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.69
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The IUPAC name of [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 130396633) is [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is Cc1cc(N2C(=O)C3C4C(=O)N(C)C(=O)C4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The InChIKey is NBEOMHMBZWMWSI-GIDUJCDVSA-N. The full InChI is InChI=1S/C39H33F5N2O9/c1-21-20-25(46-35(50)31-29-30(32(31)36(46)51)34(49)45(2)33(29)48)10-7-23(21)16-19-54-28(47)15-6-22-4-11-27(12-5-22)55-37(52)24-8-13-26(14-9-24)53-18-3-17-38(40,41)39(42,43)44/h4-15,20,29-32H,3,16-19H2,1-2H3/b15-6+.
What are the key properties of [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
[4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 768.69 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-[2-methyl-4-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 130396633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).