[4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C41H38F5N3O9 — CID 130396630

IUPAC[4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCNc1cc(N2C(=O)C3CC4C(=O)N(C)C(=O)CC4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H38F5N3O9/c1-47-32-20-26(49-37(53)31-21-30-29(35(31)38(49)54)22-33(50)48(2)36(30)52)10-7-24(32)16-19-57-34(51)15-6-23-4-11-28(12-5-23)58-39(55)25-8-13-27(14-9-25)56-18-3-17-40(42,43)41(44,45)46/h4-15,20,29-31,35,47H,3,16-19,21-22H2,1-2H3/b15-6+
InChIKeyDTIGIWQRWLXXMQ-GIDUJCDVSA-N
MW811.76 g/mol
LogP6.23
Rot. Bonds14

About [4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 130396630) has the molecular formula C41H38F5N3O9 and a molecular weight of 811.76 g/mol. Its IUPAC name is [4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-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-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
PubChem CID130396630
Molecular FormulaC41H38F5N3O9
Molecular Weight811.76 g/mol
Exact Mass811.25
IUPAC Name[4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCNc1cc(N2C(=O)C3CC4C(=O)N(C)C(=O)CC4C3C2=O)ccc1CCOC(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H38F5N3O9/c1-47-32-20-26(49-37(53)31-21-30-29(35(31)38(49)54)22-33(50)48(2)36(30)52)10-7-24(32)16-19-57-34(51)15-6-23-4-11-28(12-5-23)58-39(55)25-8-13-27(14-9-25)56-18-3-17-40(42,43)41(44,45)46/h4-15,20,29-31,35,47H,3,16-19,21-22H2,1-2H3/b15-6+
InChIKeyDTIGIWQRWLXXMQ-GIDUJCDVSA-N
XLogP6.23
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.76
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-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-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 130396630) is [4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-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-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-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-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is CNc1cc(N2C(=O)C3CC4C(=O)N(C)C(=O)CC4C3C2=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-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The InChIKey is DTIGIWQRWLXXMQ-GIDUJCDVSA-N. The full InChI is InChI=1S/C41H38F5N3O9/c1-47-32-20-26(49-37(53)31-21-30-29(35(31)38(49)54)22-33(50)48(2)36(30)52)10-7-24(32)16-19-57-34(51)15-6-23-4-11-28(12-5-23)58-39(55)25-8-13-27(14-9-25)56-18-3-17-40(42,43)41(44,45)46/h4-15,20,29-31,35,47H,3,16-19,21-22H2,1-2H3/b15-6+.
What are the key properties of [4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
[4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 811.76 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 130396630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).