[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

C49H44F10N2O8 — CID 86676550

IUPAC[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
SMILESNc1ccc(C(COC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCC(F)(F)F)cc3)cc2)COC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(N)c1
InChIInChI=1S/C49H44F10N2O8/c50-46(51,52)25-1-27-64-38-18-9-35(10-19-38)48(56,57)68-40-14-3-32(4-15-40)7-23-44(62)66-30-34(42-22-13-37(60)29-43(42)61)31-67-45(63)24-8-33-5-16-41(17-6-33)69-49(58,59)36-11-20-39(21-12-36)65-28-2-26-47(53,54)55/h3-24,29,34H,1-2,25-28,30-31,60-61H2/b23-7+,24-8+
InChIKeyNKZZZWPDJNFOBJ-ZPNKGADNSA-N
MW978.88 g/mol
LogP12.15
Rot. Bonds23

About [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

[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 (PubChem CID 86676550) has the molecular formula C49H44F10N2O8 and a molecular weight of 978.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID86676550
Molecular FormulaC49H44F10N2O8
Molecular Weight978.88 g/mol
Exact Mass978.29
IUPAC Name[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
SMILESNc1ccc(C(COC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCC(F)(F)F)cc3)cc2)COC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(N)c1
InChIInChI=1S/C49H44F10N2O8/c50-46(51,52)25-1-27-64-38-18-9-35(10-19-38)48(56,57)68-40-14-3-32(4-15-40)7-23-44(62)66-30-34(42-22-13-37(60)29-43(42)61)31-67-45(63)24-8-33-5-16-41(17-6-33)69-49(58,59)36-11-20-39(21-12-36)65-28-2-26-47(53,54)55/h3-24,29,34H,1-2,25-28,30-31,60-61H2/b23-7+,24-8+
InChIKeyNKZZZWPDJNFOBJ-ZPNKGADNSA-N
XLogP12.15
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.88
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze [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 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-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 89400920
3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 89400860
3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 123844393
2-[(E)-3-[4-[difluoro-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 89401221
3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 89401034
4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
CID 89401456
(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
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
CID 89401045
(E)-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400906
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 142716757

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Nc1ccc(C(COC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCC(F)(F)F)cc3)cc2)COC(=O)/C=C/c2ccc(OC(F)(F)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(N)c1.
What is the InChIKey of [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?
The InChIKey is NKZZZWPDJNFOBJ-ZPNKGADNSA-N. The full InChI is InChI=1S/C49H44F10N2O8/c50-46(51,52)25-1-27-64-38-18-9-35(10-19-38)48(56,57)68-40-14-3-32(4-15-40)7-23-44(62)66-30-34(42-22-13-37(60)29-43(42)61)31-67-45(63)24-8-33-5-16-41(17-6-33)69-49(58,59)36-11-20-39(21-12-36)65-28-2-26-47(53,54)55/h3-24,29,34H,1-2,25-28,30-31,60-61H2/b23-7+,24-8+.
What are the key properties of [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?
[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 has a molecular weight of 978.88 g/mol, XLogP of 12.15, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 86676550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).