[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate

C53H44F6N2O12 — CID 87168828

IUPAC[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
SMILESCOc1cc(/C=C/C(=O)CC(Cc2ccc(N)cc2)(Cc2ccc(N)cc2)C(O)(O)C(=O)/C=C/c2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)c(OC)c2)ccc1OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C53H44F6N2O12/c1-68-45-27-32(8-24-43(45)70-48(64)36-11-20-41(21-12-36)72-52(54,55)56)7-19-40(62)31-50(29-34-3-15-38(60)16-4-34,30-35-5-17-39(61)18-6-35)51(66,67)47(63)26-10-33-9-25-44(46(28-33)69-2)71-49(65)37-13-22-42(23-14-37)73-53(57,58)59/h3-28,66-67H,29-31,60-61H2,1-2H3/b19-7+,26-10+
InChIKeyBLBDYKKHHDUXKO-COCWMMOESA-N
MW1014.92 g/mol
LogP9.51
Rot. Bonds20

About [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate

[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate (PubChem CID 87168828) has the molecular formula C53H44F6N2O12 and a molecular weight of 1014.92 g/mol. Its IUPAC name is [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
PubChem CID87168828
Molecular FormulaC53H44F6N2O12
Molecular Weight1014.92 g/mol
Exact Mass1014.28
IUPAC Name[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
SMILESCOc1cc(/C=C/C(=O)CC(Cc2ccc(N)cc2)(Cc2ccc(N)cc2)C(O)(O)C(=O)/C=C/c2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)c(OC)c2)ccc1OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C53H44F6N2O12/c1-68-45-27-32(8-24-43(45)70-48(64)36-11-20-41(21-12-36)72-52(54,55)56)7-19-40(62)31-50(29-34-3-15-38(60)16-4-34,30-35-5-17-39(61)18-6-35)51(66,67)47(63)26-10-33-9-25-44(46(28-33)69-2)71-49(65)37-13-22-42(23-14-37)73-53(57,58)59/h3-28,66-67H,29-31,60-61H2,1-2H3/b19-7+,26-10+
InChIKeyBLBDYKKHHDUXKO-COCWMMOESA-N
XLogP9.51
TPSA216.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.92
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 142696040
[4-[5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]nona-1,8-dienyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 91400287
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168753
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 77222227
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87260394
(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420797
3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 150325505
4-(3,5-diaminophenyl)-2-[[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]methylidene]butanoic acid
CID 66823162
(4-hexylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-hexylcyclohexyl)oxycarbonylphenyl]-6,6-dihydroxy-3,7-dioxonona-1,8-dienyl]benzoate
CID 87515260
[4-[(1E,8E)-5-[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[4-[3-methoxy-4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 3-methoxy-4-(2,2,2-trifluoroethoxy)benzoate
CID 175175955
[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate
CID 175176633

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate (CID 87168828) is [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate is COc1cc(/C=C/C(=O)CC(Cc2ccc(N)cc2)(Cc2ccc(N)cc2)C(O)(O)C(=O)/C=C/c2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)c(OC)c2)ccc1OC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is BLBDYKKHHDUXKO-COCWMMOESA-N. The full InChI is InChI=1S/C53H44F6N2O12/c1-68-45-27-32(8-24-43(45)70-48(64)36-11-20-41(21-12-36)72-52(54,55)56)7-19-40(62)31-50(29-34-3-15-38(60)16-4-34,30-35-5-17-39(61)18-6-35)51(66,67)47(63)26-10-33-9-25-44(46(28-33)69-2)71-49(65)37-13-22-42(23-14-37)73-53(57,58)59/h3-28,66-67H,29-31,60-61H2,1-2H3/b19-7+,26-10+.
What are the key properties of [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate?
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 1014.92 g/mol, XLogP of 9.51, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-9-[3-methoxy-4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]-3,7-dioxonona-1,8-dienyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 87168828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).