[4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C42H39F5N2O9 — CID 58193568

IUPAC[4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESO=C1CC2C(CC3C(=O)N(c4ccc(CCCCCOC(=O)/C=C/c5ccc(OC(=O)c6ccc(OCCCC(F)(F)C(F)(F)F)cc6)cc5)cc4)C(=O)C32)C(=O)N1
InChIInChI=1S/C42H39F5N2O9/c43-41(44,42(45,46)47)20-4-22-56-29-17-11-27(12-18-29)40(55)58-30-15-8-26(9-16-30)10-19-35(51)57-21-3-1-2-5-25-6-13-28(14-7-25)49-38(53)33-23-32-31(36(33)39(49)54)24-34(50)48-37(32)52/h6-19,31-33,36H,1-5,20-24H2,(H,48,50,52)/b19-10+
InChIKeyJUZCQNAHGVDESU-VXLYETTFSA-N
MW810.77 g/mol
LogP7.02
Rot. Bonds16

About [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 58193568) has the molecular formula C42H39F5N2O9 and a molecular weight of 810.77 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
PubChem CID58193568
Molecular FormulaC42H39F5N2O9
Molecular Weight810.77 g/mol
Exact Mass810.26
IUPAC Name[4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESO=C1CC2C(CC3C(=O)N(c4ccc(CCCCCOC(=O)/C=C/c5ccc(OC(=O)c6ccc(OCCCC(F)(F)C(F)(F)F)cc6)cc5)cc4)C(=O)C32)C(=O)N1
InChIInChI=1S/C42H39F5N2O9/c43-41(44,42(45,46)47)20-4-22-56-29-17-11-27(12-18-29)40(55)58-30-15-8-26(9-16-30)10-19-35(51)57-21-3-1-2-5-25-6-13-28(14-7-25)49-38(53)33-23-32-31(36(33)39(49)54)24-34(50)48-37(32)52/h6-19,31-33,36H,1-5,20-24H2,(H,48,50,52)/b19-10+
InChIKeyJUZCQNAHGVDESU-VXLYETTFSA-N
XLogP7.02
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.77
LogP ≤ 57.02
H-Bond Donors ≤ 51
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-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-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

Related Compounds

1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-[(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]pentanedioate
CID 57773456
5-[[3-amino-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 58193570
[4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate
CID 58193574
6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate
CID 58193576
[4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 58193582
5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 58193603
[4-[(E)-3-[2-[2-methyl-4-(11-methyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate
CID 68061238
[4-[(E)-3-[2-[2-tert-butyl-4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate
CID 68361463
5-[[3-Amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 76720972
5-[[4-[2-[(4-Aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 76720996
[4-[3-[5-[4-(3,5-Dihydroxy-9,11-dioxo-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]pentoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 123474740
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The IUPAC name of [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 58193568) is [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The canonical SMILES for [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is O=C1CC2C(CC3C(=O)N(c4ccc(CCCCCOC(=O)/C=C/c5ccc(OC(=O)c6ccc(OCCCC(F)(F)C(F)(F)F)cc6)cc5)cc4)C(=O)C32)C(=O)N1.
What is the InChIKey of [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The InChIKey is JUZCQNAHGVDESU-VXLYETTFSA-N. The full InChI is InChI=1S/C42H39F5N2O9/c43-41(44,42(45,46)47)20-4-22-56-29-17-11-27(12-18-29)40(55)58-30-15-8-26(9-16-30)10-19-35(51)57-21-3-1-2-5-25-6-13-28(14-7-25)49-38(53)33-23-32-31(36(33)39(49)54)24-34(50)48-37(32)52/h6-19,31-33,36H,1-5,20-24H2,(H,48,50,52)/b19-10+.
What are the key properties of [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
[4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 810.77 g/mol, XLogP of 7.02, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 58193568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).