[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C45H38F10O10 — CID 87260479

IUPAC[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCC(C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)C(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C45H38F10O10/c1-28(37(56)22-8-29-4-14-35(15-5-29)64-39(58)31-10-18-33(19-11-31)62-26-2-24-41(46,47)44(50,51)52)43(60,61)38(57)23-9-30-6-16-36(17-7-30)65-40(59)32-12-20-34(21-13-32)63-27-3-25-42(48,49)45(53,54)55/h4-23,28,60-61H,2-3,24-27H2,1H3/b22-8+,23-9+
InChIKeyDFSSPFXFUAGFEW-NZRSMXNRSA-N
MW928.77 g/mol
LogP10.02
Rot. Bonds21

About [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 87260479) has the molecular formula C45H38F10O10 and a molecular weight of 928.77 g/mol. Its IUPAC name is [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
PubChem CID87260479
Molecular FormulaC45H38F10O10
Molecular Weight928.77 g/mol
Exact Mass928.23
IUPAC Name[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESCC(C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)C(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C45H38F10O10/c1-28(37(56)22-8-29-4-14-35(15-5-29)64-39(58)31-10-18-33(19-11-31)62-26-2-24-41(46,47)44(50,51)52)43(60,61)38(57)23-9-30-6-16-36(17-7-30)65-40(59)32-12-20-34(21-13-32)63-27-3-25-42(48,49)45(53,54)55/h4-23,28,60-61H,2-3,24-27H2,1H3/b22-8+,23-9+
InChIKeyDFSSPFXFUAGFEW-NZRSMXNRSA-N
XLogP10.02
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.77
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]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-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The IUPAC name of [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 87260479) is [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.
What is the SMILES notation for [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The canonical SMILES for [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is CC(C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1)C(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The InChIKey is DFSSPFXFUAGFEW-NZRSMXNRSA-N. The full InChI is InChI=1S/C45H38F10O10/c1-28(37(56)22-8-29-4-14-35(15-5-29)64-39(58)31-10-18-33(19-11-31)62-26-2-24-41(46,47)44(50,51)52)43(60,61)38(57)23-9-30-6-16-36(17-7-30)65-40(59)32-12-20-34(21-13-32)63-27-3-25-42(48,49)45(53,54)55/h4-23,28,60-61H,2-3,24-27H2,1H3/b22-8+,23-9+.
What are the key properties of [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 928.77 g/mol, XLogP of 10.02, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 87260479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).