[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

C42H39F5N2O9 — CID 123474740

IUPAC[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
SMILESO=C1CC2c3c(c(O)n(-c4ccc(CCCCCOC(=O)C=Cc5ccc(OC(=O)c6ccc(OCCCC(F)(F)C(F)(F)F)cc6)cc5)cc4)c3O)CC2C(=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/h6-19,31-32,53-54H,1-5,20-24H2,(H,48,50,52)
InChIKeyBOGKKESXRBIFLL-UHFFFAOYSA-N
MW810.77 g/mol
LogP7.74
Rot. Bonds16

About [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

[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 (PubChem CID 123474740) has the molecular formula C42H39F5N2O9 and a molecular weight of 810.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123474740
Molecular FormulaC42H39F5N2O9
Molecular Weight810.77 g/mol
Exact Mass810.26
IUPAC Name[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
SMILESO=C1CC2c3c(c(O)n(-c4ccc(CCCCCOC(=O)C=Cc5ccc(OC(=O)c6ccc(OCCCC(F)(F)C(F)(F)F)cc6)cc5)cc4)c3O)CC2C(=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/h6-19,31-32,53-54H,1-5,20-24H2,(H,48,50,52)
InChIKeyBOGKKESXRBIFLL-UHFFFAOYSA-N
XLogP7.74
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.77
LogP ≤ 57.74
H-Bond Donors ≤ 53
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-[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 with MolForge

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Related Compounds

[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
[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
1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate
CID 91056121
1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-[2,5-dihydroxy-4-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-2-methyl-3-oxopropyl]-1-phenylpyrrol-3-yl]-4-ethylpentanedioate
CID 91197192
[4-[3-[10-[4-(3,5-Dihydroxy-9,11-dioxo-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-10-yl)phenyl]decoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate
CID 123438426
[4-[3-[[2-[2-(Acetyloxymethyl)-4-(3,5-dihydroxy-7,11-dioxo-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 137154808
[4-[3-[2-[4-(3,5-Dihydroxy-10,12-dioxo-4,11-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 90881874
3-O-[4-[[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]amino]phenyl] 1-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 123277520
[4-[[4-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoyl]amino]phenyl] 3-[2-(4-acetyloxyphenyl)-2-oxoacetyl]benzoate
CID 137071453

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C1CC2c3c(c(O)n(-c4ccc(CCCCCOC(=O)C=Cc5ccc(OC(=O)c6ccc(OCCCC(F)(F)C(F)(F)F)cc6)cc5)cc4)c3O)CC2C(=O)N1.
What is the InChIKey of [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?
The InChIKey is BOGKKESXRBIFLL-UHFFFAOYSA-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/h6-19,31-32,53-54H,1-5,20-24H2,(H,48,50,52).
What are the key properties of [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?
[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 has a molecular weight of 810.77 g/mol, XLogP of 7.74, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123474740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).