(E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid

C53H52F10N2O8 — CID 87407243

IUPAC(E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid
SMILESNc1ccc(/C(C(=O)O)=C(/CCCOC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCCCC(F)(F)F)cc3)cc2)c2ccc(OCc3ccc(OCCCCCC(F)(F)F)c(F)c3F)cc2)c(N)c1
InChIInChI=1S/C53H52F10N2O8/c54-48-36(14-25-45(49(48)55)70-30-6-2-4-28-52(59,60)61)33-72-40-20-12-35(13-21-40)42(47(50(67)68)43-24-17-38(64)32-44(43)65)8-7-31-71-46(66)26-11-34-9-18-41(19-10-34)73-53(62,63)37-15-22-39(23-16-37)69-29-5-1-3-27-51(56,57)58/h9-26,32H,1-8,27-31,33,64-65H2,(H,67,68)/b26-11+,47-42+
InChIKeyJQKRJRZXOGKGFY-KHUJJMGUSA-N
MW1034.98 g/mol
LogP13.87
Rot. Bonds27

About (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid

(E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid (PubChem CID 87407243) has the molecular formula C53H52F10N2O8 and a molecular weight of 1034.98 g/mol. Its IUPAC name is (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid
PubChem CID87407243
Molecular FormulaC53H52F10N2O8
Molecular Weight1034.98 g/mol
Exact Mass1034.36
IUPAC Name(E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid
SMILESNc1ccc(/C(C(=O)O)=C(/CCCOC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCCCC(F)(F)F)cc3)cc2)c2ccc(OCc3ccc(OCCCCCC(F)(F)F)c(F)c3F)cc2)c(N)c1
InChIInChI=1S/C53H52F10N2O8/c54-48-36(14-25-45(49(48)55)70-30-6-2-4-28-52(59,60)61)33-72-40-20-12-35(13-21-40)42(47(50(67)68)43-24-17-38(64)32-44(43)65)8-7-31-71-46(66)26-11-34-9-18-41(19-10-34)73-53(62,63)37-15-22-39(23-16-37)69-29-5-1-3-27-51(56,57)58/h9-26,32H,1-8,27-31,33,64-65H2,(H,67,68)/b26-11+,47-42+
InChIKeyJQKRJRZXOGKGFY-KHUJJMGUSA-N
XLogP13.87
TPSA152.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.98
LogP ≤ 513.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid with MolForge

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Related Compounds

6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate
CID 89400863
4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
CID 89401170
[2-(2,4-diaminophenyl)-3-[(E)-3-[4-[difluoro-[4-(4,4,4-trifluorobutoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl] (E)-3-[4-[difluoro-[4-(4,4,4-trifluorobutoxy)phenyl]methoxy]phenyl]prop-2-enoate
CID 86676550
4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
CID 89401456
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate
CID 77222393
(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89400836
2-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 89400920
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 123844393
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
(E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89401279

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid?
The IUPAC name of (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid (CID 87407243) is (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid.
What is the SMILES notation for (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid?
The canonical SMILES for (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid is Nc1ccc(/C(C(=O)O)=C(/CCCOC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCCCC(F)(F)F)cc3)cc2)c2ccc(OCc3ccc(OCCCCCC(F)(F)F)c(F)c3F)cc2)c(N)c1.
What is the InChIKey of (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid?
The InChIKey is JQKRJRZXOGKGFY-KHUJJMGUSA-N. The full InChI is InChI=1S/C53H52F10N2O8/c54-48-36(14-25-45(49(48)55)70-30-6-2-4-28-52(59,60)61)33-72-40-20-12-35(13-21-40)42(47(50(67)68)43-24-17-38(64)32-44(43)65)8-7-31-71-46(66)26-11-34-9-18-41(19-10-34)73-53(62,63)37-15-22-39(23-16-37)69-29-5-1-3-27-51(56,57)58/h9-26,32H,1-8,27-31,33,64-65H2,(H,67,68)/b26-11+,47-42+.
What are the key properties of (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid?
(E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid has a molecular weight of 1034.98 g/mol, XLogP of 13.87, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,4-diaminophenyl)-3-[4-[[2,3-difluoro-4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]-6-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhex-2-enoic acid is sourced from PubChem (CID 87407243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).