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

C49H36F6N2O8 — CID 87168688

IUPAC[4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)cc3)cc2)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C49H36F6N2O8/c1-29-42(57)23-22-40(45(29)44(59)25-7-31-4-10-33(11-5-31)47(61)65-38-19-15-36(16-20-38)63-28-49(53,54)55)39-21-12-34(56)26-41(39)43(58)24-6-30-2-8-32(9-3-30)46(60)64-37-17-13-35(14-18-37)62-27-48(50,51)52/h2-26H,27-28,56-57H2,1H3/b24-6+,25-7+
InChIKeyLLQCYOKBFWUISA-JEBRHKJWSA-N
MW894.82 g/mol
LogP10.94
Rot. Bonds15

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

[4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 87168688) has the molecular formula C49H36F6N2O8 and a molecular weight of 894.82 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID87168688
Molecular FormulaC49H36F6N2O8
Molecular Weight894.82 g/mol
Exact Mass894.24
IUPAC Name[4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)cc3)cc2)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C49H36F6N2O8/c1-29-42(57)23-22-40(45(29)44(59)25-7-31-4-10-33(11-5-31)47(61)65-38-19-15-36(16-20-38)63-28-49(53,54)55)39-21-12-34(56)26-41(39)43(58)24-6-30-2-8-32(9-3-30)46(60)64-37-17-13-35(14-18-37)62-27-48(50,51)52/h2-26H,27-28,56-57H2,1H3/b24-6+,25-7+
InChIKeyLLQCYOKBFWUISA-JEBRHKJWSA-N
XLogP10.94
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.82
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate (CID 87168688) is [4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)cc3)cc2)c1C(=O)/C=C/c1ccc(C(=O)Oc2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is LLQCYOKBFWUISA-JEBRHKJWSA-N. The full InChI is InChI=1S/C49H36F6N2O8/c1-29-42(57)23-22-40(45(29)44(59)25-7-31-4-10-33(11-5-31)47(61)65-38-19-15-36(16-20-38)63-28-49(53,54)55)39-21-12-34(56)26-41(39)43(58)24-6-30-2-8-32(9-3-30)46(60)64-37-17-13-35(14-18-37)62-27-48(50,51)52/h2-26H,27-28,56-57H2,1H3/b24-6+,25-7+.
What are the key properties of [4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate?
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 894.82 g/mol, XLogP of 10.94, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethoxy)phenyl] 4-[(E)-3-[5-amino-2-[4-amino-3-methyl-2-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)phenoxy]carbonylphenyl]prop-2-enoyl]phenyl]phenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 87168688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).