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

C28H26F4N2O5 — CID 77222393

IUPAC[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate
SMILESNc1ccc(CCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)c(F)c3)cc2)c(N)c1
InChIInChI=1S/C28H26F4N2O5/c29-23-16-20(6-10-25(23)37-14-1-13-28(30,31)32)27(36)39-22-8-2-18(3-9-22)4-11-26(35)38-15-12-19-5-7-21(33)17-24(19)34/h2-11,16-17H,1,12-15,33-34H2
InChIKeyPHRQLDFHNTWHFC-UHFFFAOYSA-N
MW546.52 g/mol
LogP5.73
Rot. Bonds11

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

[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 77222393) has the molecular formula C28H26F4N2O5 and a molecular weight of 546.52 g/mol. Its IUPAC name is [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID77222393
Molecular FormulaC28H26F4N2O5
Molecular Weight546.52 g/mol
Exact Mass546.18
IUPAC Name[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate
SMILESNc1ccc(CCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)c(F)c3)cc2)c(N)c1
InChIInChI=1S/C28H26F4N2O5/c29-23-16-20(6-10-25(23)37-14-1-13-28(30,31)32)27(36)39-22-8-2-18(3-9-22)4-11-26(35)38-15-12-19-5-7-21(33)17-24(19)34/h2-11,16-17H,1,12-15,33-34H2
InChIKeyPHRQLDFHNTWHFC-UHFFFAOYSA-N
XLogP5.73
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 55.73
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

[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate
CID 123151835
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089
[4-[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-benzoylbenzoate
CID 90373399
[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91029086
(2E)-5-(2,4-diaminophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]methylidene]pentanoic acid
CID 67078181
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 142716757
[4-[(E)-3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87342591
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[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
(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 140939823

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate (CID 77222393) is [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate is Nc1ccc(CCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)c(F)c3)cc2)c(N)c1.
What is the InChIKey of [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is PHRQLDFHNTWHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N2O5/c29-23-16-20(6-10-25(23)37-14-1-13-28(30,31)32)27(36)39-22-8-2-18(3-9-22)4-11-26(35)38-15-12-19-5-7-21(33)17-24(19)34/h2-11,16-17H,1,12-15,33-34H2.
What are the key properties of [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate?
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 546.52 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 77222393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).