[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

C28H27F3N2O5 — CID 59197343

IUPAC[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESNc1ccc(CCOC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)c(N)c1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)15-1-16-36-23-9-11-24(12-10-23)38-27(35)21-5-2-19(3-6-21)4-13-26(34)37-17-14-20-7-8-22(32)18-25(20)33/h2-13,18H,1,14-17,32-33H2/b13-4+
InChIKeyFIRZFESAHGXPCV-YIXHJXPBSA-N
MW528.53 g/mol
LogP5.59
Rot. Bonds11

About [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 59197343) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID59197343
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Name[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESNc1ccc(CCOC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)c(N)c1
InChIInChI=1S/C28H27F3N2O5/c29-28(30,31)15-1-16-36-23-9-11-24(12-10-23)38-27(35)21-5-2-19(3-6-21)4-13-26(34)37-17-14-20-7-8-22(32)18-25(20)33/h2-13,18H,1,14-17,32-33H2/b13-4+
InChIKeyFIRZFESAHGXPCV-YIXHJXPBSA-N
XLogP5.59
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Bis(4-aminophenyl) Terephthalate
CID 53401222
(4-(4-Aminobenzoyl)oxyphenyl) 4-aminobenzoate
CID 323908
(4-Phenoxyphenyl) 4-aminobenzoate
CID 2802704
(4-Benzoyloxyphenyl) 4-aminobenzoate
CID 323906
[1,1'-Biphenyl]-4-yl 3,5-diaminobenzoate
CID 23542871
Bis(4-amino-3-methylphenyl) terephthalate
CID 129826227
[4-[4-(Trifluoromethoxy)phenyl]phenyl] 3,5-diaminobenzoate
CID 19971374
[4-(Trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 19971378
[4-[4-(Trifluoromethoxy)phenyl]cyclohexyl] 3,5-diaminobenzoate
CID 57858207
[4-[4-(Trifluoromethyl)phenyl]phenyl] 3,5-diaminobenzoate
CID 58050894
3-[4-(4-Fluorophenyl)phenoxy]propyl 3,5-diaminobenzoate
CID 58050898
[4-[[4-(Trifluoromethoxy)phenyl]methylperoxy]cyclohexyl] 3,5-diaminobenzoate
CID 58050915

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (CID 59197343) is [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is Nc1ccc(CCOC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OCCCC(F)(F)F)cc3)cc2)c(N)c1.
What is the InChIKey of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is FIRZFESAHGXPCV-YIXHJXPBSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c29-28(30,31)15-1-16-36-23-9-11-24(12-10-23)38-27(35)21-5-2-19(3-6-21)4-13-26(34)37-17-14-20-7-8-22(32)18-25(20)33/h2-13,18H,1,14-17,32-33H2/b13-4+.
What are the key properties of [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 528.53 g/mol, XLogP of 5.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 59197343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).