[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-(4,4,4-trifluorobutoxy)benzoate

C38H33F3N2O9 — CID 130396631

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-(4,4,4-trifluorobutoxy)benzoate
SMILESCc1cc(N2C(=O)C3C4C(=O)N(C)C(=O)C4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C38H33F3N2O9/c1-21-20-25(43-35(47)31-29-30(32(31)36(43)48)34(46)42(2)33(29)45)10-7-23(21)16-19-51-28(44)15-6-22-4-11-27(12-5-22)52-37(49)24-8-13-26(14-9-24)50-18-3-17-38(39,40)41/h4-15,20,29-32H,3,16-19H2,1-2H3/b15-6+
InChIKeyKMFLKFRXDXCGMA-GIDUJCDVSA-N
MW718.68 g/mol
LogP5.08
Rot. Bonds12

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-(4,4,4-trifluorobutoxy)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-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 130396631) has the molecular formula C38H33F3N2O9 and a molecular weight of 718.68 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-(4,4,4-trifluorobutoxy)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-(4,4,4-trifluorobutoxy)benzoate
PubChem CID130396631
Molecular FormulaC38H33F3N2O9
Molecular Weight718.68 g/mol
Exact Mass718.21
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-(4,4,4-trifluorobutoxy)benzoate
SMILESCc1cc(N2C(=O)C3C4C(=O)N(C)C(=O)C4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C38H33F3N2O9/c1-21-20-25(43-35(47)31-29-30(32(31)36(43)48)34(46)42(2)33(29)45)10-7-23(21)16-19-51-28(44)15-6-22-4-11-27(12-5-22)52-37(49)24-8-13-26(14-9-24)50-18-3-17-38(39,40)41/h4-15,20,29-32H,3,16-19H2,1-2H3/b15-6+
InChIKeyKMFLKFRXDXCGMA-GIDUJCDVSA-N
XLogP5.08
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.68
LogP ≤ 55.08
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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-(4,4,4-trifluorobutoxy)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-(4,4,4-trifluorobutoxy)benzoate (CID 130396631) 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-(4,4,4-trifluorobutoxy)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-(4,4,4-trifluorobutoxy)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-(4,4,4-trifluorobutoxy)benzoate is Cc1cc(N2C(=O)C3C4C(=O)N(C)C(=O)C4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(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-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is KMFLKFRXDXCGMA-GIDUJCDVSA-N. The full InChI is InChI=1S/C38H33F3N2O9/c1-21-20-25(43-35(47)31-29-30(32(31)36(43)48)34(46)42(2)33(29)45)10-7-23(21)16-19-51-28(44)15-6-22-4-11-27(12-5-22)52-37(49)24-8-13-26(14-9-24)50-18-3-17-38(39,40)41/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-(4,4,4-trifluorobutoxy)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-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 718.68 g/mol, XLogP of 5.08, 12 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-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 130396631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).