[4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate

C55H44F10N2O8 — CID 87260430

IUPAC[4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCc1c(N)ccc(-c2ccc(N)cc2C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C55H44F10N2O8/c1-33-46(67)25-24-44(49(33)48(69)27-9-35-6-12-37(13-7-35)51(71)75-42-21-17-40(18-22-42)73-31-3-29-53(58,59)55(63,64)65)43-23-14-38(66)32-45(43)47(68)26-8-34-4-10-36(11-5-34)50(70)74-41-19-15-39(16-20-41)72-30-2-28-52(56,57)54(60,61)62/h4-27,32H,2-3,28-31,66-67H2,1H3/b26-8+,27-9+
InChIKeyYPKZVZKHEGMXNR-NBWJZYFFSA-N
MW1050.94 g/mol
LogP13.77
Rot. Bonds21

About [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate

[4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 87260430) has the molecular formula C55H44F10N2O8 and a molecular weight of 1050.94 g/mol. Its IUPAC name is [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID87260430
Molecular FormulaC55H44F10N2O8
Molecular Weight1050.94 g/mol
Exact Mass1050.29
IUPAC Name[4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCc1c(N)ccc(-c2ccc(N)cc2C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C55H44F10N2O8/c1-33-46(67)25-24-44(49(33)48(69)27-9-35-6-12-37(13-7-35)51(71)75-42-21-17-40(18-22-42)73-31-3-29-53(58,59)55(63,64)65)43-23-14-38(66)32-45(43)47(68)26-8-34-4-10-36(11-5-34)50(70)74-41-19-15-39(16-20-41)72-30-2-28-52(56,57)54(60,61)62/h4-27,32H,2-3,28-31,66-67H2,1H3/b26-8+,27-9+
InChIKeyYPKZVZKHEGMXNR-NBWJZYFFSA-N
XLogP13.77
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.94
LogP ≤ 513.77
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate (CID 87260430) is [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate is Cc1c(N)ccc(-c2ccc(N)cc2C(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is YPKZVZKHEGMXNR-NBWJZYFFSA-N. The full InChI is InChI=1S/C55H44F10N2O8/c1-33-46(67)25-24-44(49(33)48(69)27-9-35-6-12-37(13-7-35)51(71)75-42-21-17-40(18-22-42)73-31-3-29-53(58,59)55(63,64)65)43-23-14-38(66)32-45(43)47(68)26-8-34-4-10-36(11-5-34)50(70)74-41-19-15-39(16-20-41)72-30-2-28-52(56,57)54(60,61)62/h4-27,32H,2-3,28-31,66-67H2,1H3/b26-8+,27-9+.
What are the key properties of [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
[4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 1050.94 g/mol, XLogP of 13.77, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5,5-pentafluoropentoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 87260430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).