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

C43H38F6O10 — CID 87260284

IUPAC[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCC(C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)C(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C43H38F6O10/c1-28(37(50)22-8-29-4-14-35(15-5-29)58-39(52)31-10-18-33(19-11-31)56-26-2-24-41(44,45)46)43(54,55)38(51)23-9-30-6-16-36(17-7-30)59-40(53)32-12-20-34(21-13-32)57-27-3-25-42(47,48)49/h4-23,28,54-55H,2-3,24-27H2,1H3/b22-8+,23-9+
InChIKeyAJNTVHLUQLPSCD-NZRSMXNRSA-N
MW828.76 g/mol
LogP8.75
Rot. Bonds19

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

[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 87260284) has the molecular formula C43H38F6O10 and a molecular weight of 828.76 g/mol. Its IUPAC name is [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID87260284
Molecular FormulaC43H38F6O10
Molecular Weight828.76 g/mol
Exact Mass828.24
IUPAC Name[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCC(C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)C(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C43H38F6O10/c1-28(37(50)22-8-29-4-14-35(15-5-29)58-39(52)31-10-18-33(19-11-31)56-26-2-24-41(44,45)46)43(54,55)38(51)23-9-30-6-16-36(17-7-30)59-40(53)32-12-20-34(21-13-32)57-27-3-25-42(47,48)49/h4-23,28,54-55H,2-3,24-27H2,1H3/b22-8+,23-9+
InChIKeyAJNTVHLUQLPSCD-NZRSMXNRSA-N
XLogP8.75
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.76
LogP ≤ 58.75
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': 'phenol_ester', 'substructure': 'N/A'}

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

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Related Compounds

4-[2-Oxo-3-[4-(5-phenylpentoxycarbonyl)phenoxy]propoxy]benzoic acid
CID 10096528
13-(4-Carboxy-3-fluorophenoxy)tridecyl-triphenylphosphanium bromide
CID 145967521
{4-[3,5-Bis-(4-oxalyl-phenoxymethyl)-benzyloxy]-phenyl}-oxo-acetic acid
CID 10077494
{4-[3-(4-Oxalyl-phenoxymethyl)-benzyloxy]-phenyl}-oxo-acetic acid
CID 10094446
25,26,27,28-Tetrabutoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid
CID 12103699
2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid
CID 71452277
Benzoic acid, 4,4'-oxybis-, diphenyl ester
CID 629054
2-[4-(Hexyloxy)phenyl]-2-oxoethyl 2'-({[4-(hexyloxy)benzoyl]oxy}acetyl)-2-biphenylcarboxylate
CID 2839771
4-{3-[4-(4-Methoxy-benzyloxy)-phenoxy]-2-oxo-propoxy}-benzoic acid
CID 11091125
Calcium bis(4-phenylmethoxybenzoate)
CID 90680195
[4-[4-[2-[2-[4-[4-(4-Hydroxybenzoyl)oxybenzoyl]oxyphenyl]ethoxy]ethyl]phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 163192600
4,4'-(Hexafluoroisopropylidene)bis(4,1-phenyleneoxy)dibenzoic acid
CID 22467828

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 87260284) is [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is CC(C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1)C(O)(O)C(=O)/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is AJNTVHLUQLPSCD-NZRSMXNRSA-N. The full InChI is InChI=1S/C43H38F6O10/c1-28(37(50)22-8-29-4-14-35(15-5-29)58-39(52)31-10-18-33(19-11-31)56-26-2-24-41(44,45)46)43(54,55)38(51)23-9-30-6-16-36(17-7-30)59-40(53)32-12-20-34(21-13-32)57-27-3-25-42(47,48)49/h4-23,28,54-55H,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-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
[4-[(1E,7E)-5,5-dihydroxy-4-methyl-3,6-dioxo-8-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 828.76 g/mol, XLogP of 8.75, 19 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-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]octa-1,7-dienyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 87260284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).