[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

C47H39F5N2O11 — CID 137154808

IUPAC[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
SMILESCC(=O)OCc1cc(-n2c(O)c3c(c2O)C2CC(=O)NCC2C3=O)ccc1-c1ccccc1COC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C47H39F5N2O11/c1-26(55)63-25-30-21-31(54-43(59)40-36-22-38(56)53-23-37(36)42(58)41(40)44(54)60)12-17-35(30)34-6-3-2-5-29(34)24-64-39(57)18-9-27-7-13-33(14-8-27)65-45(61)28-10-15-32(16-11-28)62-20-4-19-46(48,49)47(50,51)52/h2-3,5-18,21,36-37,59-60H,4,19-20,22-25H2,1H3,(H,53,56)
InChIKeyFEHCQFJXMRBUNK-UHFFFAOYSA-N
MW902.82 g/mol
LogP8.37
Rot. Bonds15

About [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

[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 (PubChem CID 137154808) has the molecular formula C47H39F5N2O11 and a molecular weight of 902.82 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137154808
Molecular FormulaC47H39F5N2O11
Molecular Weight902.82 g/mol
Exact Mass902.25
IUPAC Name[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
SMILESCC(=O)OCc1cc(-n2c(O)c3c(c2O)C2CC(=O)NCC2C3=O)ccc1-c1ccccc1COC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C47H39F5N2O11/c1-26(55)63-25-30-21-31(54-43(59)40-36-22-38(56)53-23-37(36)42(58)41(40)44(54)60)12-17-35(30)34-6-3-2-5-29(34)24-64-39(57)18-9-27-7-13-33(14-8-27)65-45(61)28-10-15-32(16-11-28)62-20-4-19-46(48,49)47(50,51)52/h2-3,5-18,21,36-37,59-60H,4,19-20,22-25H2,1H3,(H,53,56)
InChIKeyFEHCQFJXMRBUNK-UHFFFAOYSA-N
XLogP8.37
TPSA179.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.82
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze [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 with MolForge

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Related Compounds

[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
[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-[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-(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;[4-[(E)-prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 161333814
[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-[[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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCc1cc(-n2c(O)c3c(c2O)C2CC(=O)NCC2C3=O)ccc1-c1ccccc1COC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is FEHCQFJXMRBUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39F5N2O11/c1-26(55)63-25-30-21-31(54-43(59)40-36-22-38(56)53-23-37(36)42(58)41(40)44(54)60)12-17-35(30)34-6-3-2-5-29(34)24-64-39(57)18-9-27-7-13-33(14-8-27)65-45(61)28-10-15-32(16-11-28)62-20-4-19-46(48,49)47(50,51)52/h2-3,5-18,21,36-37,59-60H,4,19-20,22-25H2,1H3,(H,53,56).
What are the key properties of [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?
[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 has a molecular weight of 902.82 g/mol, XLogP of 8.37, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137154808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).