[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

C25H21F3N2O5 — CID 91029086

IUPAC[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESNc1ccc(N)c(CCOC(=O)C=Cc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C25H21F3N2O5/c26-25(27,28)35-21-9-7-20(8-10-21)34-24(32)17-4-1-16(2-5-17)3-12-23(31)33-14-13-18-15-19(29)6-11-22(18)30/h1-12,15H,13-14,29-30H2
InChIKeyHZTVIWQZCRNXMN-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.77
Rot. Bonds8

About [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate

[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 91029086) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID91029086
Molecular FormulaC25H21F3N2O5
Molecular Weight486.45 g/mol
Exact Mass486.14
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
SMILESNc1ccc(N)c(CCOC(=O)C=Cc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C25H21F3N2O5/c26-25(27,28)35-21-9-7-20(8-10-21)34-24(32)17-4-1-16(2-5-17)3-12-23(31)33-14-13-18-15-19(29)6-11-22(18)30/h1-12,15H,13-14,29-30H2
InChIKeyHZTVIWQZCRNXMN-UHFFFAOYSA-N
XLogP4.77
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

[4-[(E)-3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87342591
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089
6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 66823018
[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate
CID 175176633
[4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate
CID 90373399
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate
CID 77222393
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91095480
2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 66823301
2-[3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823302
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(trifluoromethoxy)benzoate
CID 77222227
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate
CID 123151835

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate (CID 91029086) is [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is Nc1ccc(N)c(CCOC(=O)C=Cc2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is HZTVIWQZCRNXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c26-25(27,28)35-21-9-7-20(8-10-21)34-24(32)17-4-1-16(2-5-17)3-12-23(31)33-14-13-18-15-19(29)6-11-22(18)30/h1-12,15H,13-14,29-30H2.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 486.45 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 91029086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).