[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

C25H23F3N2O3 — CID 142716757

IUPAC[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESNc1ccc(C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(N)c1
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)14-1-15-32-21-12-7-19(8-13-21)24(31)33-22-10-3-17(4-11-22)2-5-18-6-9-20(29)16-23(18)30/h2-13,16H,1,14-15,29-30H2
InChIKeyCZQUJCMPFKJZEA-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.96
Rot. Bonds8

About [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 142716757) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID142716757
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESNc1ccc(C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(N)c1
InChIInChI=1S/C25H23F3N2O3/c26-25(27,28)14-1-15-32-21-12-7-19(8-13-21)24(31)33-22-10-3-17(4-11-22)2-5-18-6-9-20(29)16-23(18)30/h2-13,16H,1,14-15,29-30H2
InChIKeyCZQUJCMPFKJZEA-UHFFFAOYSA-N
XLogP5.96
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 67078181
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-[2-(2,5-diaminophenyl)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 175184893
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(4,4,4-trifluorobutoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168753
[4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 162561212
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089
[4-(4,4,4-trifluorobutoxy)phenyl] 4-[(E)-3-[6-amino-3-(4-aminophenyl)-2-methylphenyl]-3-oxoprop-1-enyl]benzoate
CID 142696029

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 142716757) is [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is Nc1ccc(C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(N)c1.
What is the InChIKey of [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is CZQUJCMPFKJZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c26-25(27,28)14-1-15-32-21-12-7-19(8-13-21)24(31)33-22-10-3-17(4-11-22)2-5-18-6-9-20(29)16-23(18)30/h2-13,16H,1,14-15,29-30H2.
What are the key properties of [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 456.46 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 142716757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).