[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

C47H50F4N2O9 — CID 123438426

IUPAC[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
SMILESO=C(C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)F)cc2)cc1)OCCCCCCCCCCc1ccc(N2C(=O)CC3c4c(O)[nH]c(O)c4CC3C2=O)cc1
InChIInChI=1S/C47H50F4N2O9/c48-46(49)47(50,51)25-9-27-60-34-22-16-32(17-23-34)45(59)62-35-20-13-31(14-21-35)15-24-40(55)61-26-8-6-4-2-1-3-5-7-10-30-11-18-33(19-12-30)53-39(54)29-36-37(44(53)58)28-38-41(36)43(57)52-42(38)56/h11-24,36-37,46,52,56-57H,1-10,25-29H2
InChIKeyFPDWTBLMIAIQKH-UHFFFAOYSA-N
MW862.91 g/mol
LogP9.84
Rot. Bonds22

About [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

[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 (PubChem CID 123438426) has the molecular formula C47H50F4N2O9 and a molecular weight of 862.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123438426
Molecular FormulaC47H50F4N2O9
Molecular Weight862.91 g/mol
Exact Mass862.35
IUPAC Name[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
SMILESO=C(C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)F)cc2)cc1)OCCCCCCCCCCc1ccc(N2C(=O)CC3c4c(O)[nH]c(O)c4CC3C2=O)cc1
InChIInChI=1S/C47H50F4N2O9/c48-46(49)47(50,51)25-9-27-60-34-22-16-32(17-23-34)45(59)62-35-20-13-31(14-21-35)15-24-40(55)61-26-8-6-4-2-1-3-5-7-10-30-11-18-33(19-12-30)53-39(54)29-36-37(44(53)58)28-38-41(36)43(57)52-42(38)56/h11-24,36-37,46,52,56-57H,1-10,25-29H2
InChIKeyFPDWTBLMIAIQKH-UHFFFAOYSA-N
XLogP9.84
TPSA155.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.91
LogP ≤ 59.84
H-Bond Donors ≤ 53
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-[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 with MolForge

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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) 2-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-ethylpentanedioate
CID 91056121
[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-[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)F)cc2)cc1)OCCCCCCCCCCc1ccc(N2C(=O)CC3c4c(O)[nH]c(O)c4CC3C2=O)cc1.
What is the InChIKey of [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?
The InChIKey is FPDWTBLMIAIQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F4N2O9/c48-46(49)47(50,51)25-9-27-60-34-22-16-32(17-23-34)45(59)62-35-20-13-31(14-21-35)15-24-40(55)61-26-8-6-4-2-1-3-5-7-10-30-11-18-33(19-12-30)53-39(54)29-36-37(44(53)58)28-38-41(36)43(57)52-42(38)56/h11-24,36-37,46,52,56-57H,1-10,25-29H2.
What are the key properties of [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?
[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 has a molecular weight of 862.91 g/mol, XLogP of 9.84, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123438426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).