[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

C59H52F10N2O10 — CID 89404480

IUPAC[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESNc1ccc(CC(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C59H52F10N2O10/c60-56(61,58(64,65)66)31-1-33-76-47-25-13-43(14-26-47)53(74)80-49-21-7-39(8-22-49)11-29-51(72)78-37-55(35-41-3-17-45(70)18-4-41,36-42-5-19-46(71)20-6-42)38-79-52(73)30-12-40-9-23-50(24-10-40)81-54(75)44-15-27-48(28-16-44)77-34-2-32-57(62,63)59(67,68)69/h3-30H,1-2,31-38,70-71H2/b29-11+,30-12+
InChIKeyXMMBWQKKHNVZMP-UYKANAEJSA-N
MW1139.05 g/mol
LogP13.29
Rot. Bonds26

About [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate

[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (PubChem CID 89404480) has the molecular formula C59H52F10N2O10 and a molecular weight of 1139.05 g/mol. Its IUPAC name is [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
PubChem CID89404480
Molecular FormulaC59H52F10N2O10
Molecular Weight1139.05 g/mol
Exact Mass1138.35
IUPAC Name[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
SMILESNc1ccc(CC(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C59H52F10N2O10/c60-56(61,58(64,65)66)31-1-33-76-47-25-13-43(14-26-47)53(74)80-49-21-7-39(8-22-49)11-29-51(72)78-37-55(35-41-3-17-45(70)18-4-41,36-42-5-19-46(71)20-6-42)38-79-52(73)30-12-40-9-23-50(24-10-40)81-54(75)44-15-27-48(28-16-44)77-34-2-32-57(62,63)59(67,68)69/h3-30H,1-2,31-38,70-71H2/b29-11+,30-12+
InChIKeyXMMBWQKKHNVZMP-UYKANAEJSA-N
XLogP13.29
TPSA175.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.05
LogP ≤ 513.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate with MolForge

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Related Compounds

[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
[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
6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
[4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 142696072
[4-[5-(2,4-diaminophenyl)-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 91442010
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
[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-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The IUPAC name of [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate (CID 89404480) is [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is Nc1ccc(CC(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)Cc2ccc(N)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
The InChIKey is XMMBWQKKHNVZMP-UYKANAEJSA-N. The full InChI is InChI=1S/C59H52F10N2O10/c60-56(61,58(64,65)66)31-1-33-76-47-25-13-43(14-26-47)53(74)80-49-21-7-39(8-22-49)11-29-51(72)78-37-55(35-41-3-17-45(70)18-4-41,36-42-5-19-46(71)20-6-42)38-79-52(73)30-12-40-9-23-50(24-10-40)81-54(75)44-15-27-48(28-16-44)77-34-2-32-57(62,63)59(67,68)69/h3-30H,1-2,31-38,70-71H2/b29-11+,30-12+.
What are the key properties of [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate?
[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate has a molecular weight of 1139.05 g/mol, XLogP of 13.29, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate is sourced from PubChem (CID 89404480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).