[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate

C26H22F3NO5 — CID 67338168

IUPAC[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(C(F)(F)F)c2)cc1OC(C)=O
InChIInChI=1S/C26H22F3NO5/c1-17(31)35-24-14-18(10-12-23(24)33-2)11-13-25(32)30-22-9-4-3-6-19(22)16-34-21-8-5-7-20(15-21)26(27,28)29/h3-15H,16H2,1-2H3,(H,30,32)/b13-11+
InChIKeyCCAHJFDNVIJQON-ACCUITESSA-N
MW485.46 g/mol
LogP5.87
Rot. Bonds8

About [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate

[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate (PubChem CID 67338168) has the molecular formula C26H22F3NO5 and a molecular weight of 485.46 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
PubChem CID67338168
Molecular FormulaC26H22F3NO5
Molecular Weight485.46 g/mol
Exact Mass485.15
IUPAC Name[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(C(F)(F)F)c2)cc1OC(C)=O
InChIInChI=1S/C26H22F3NO5/c1-17(31)35-24-14-18(10-12-23(24)33-2)11-13-25(32)30-22-9-4-3-6-19(22)16-34-21-8-5-7-20(15-21)26(27,28)29/h3-15H,16H2,1-2H3,(H,30,32)/b13-11+
InChIKeyCCAHJFDNVIJQON-ACCUITESSA-N
XLogP5.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67340064
[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337859
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 143982482
[2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate
CID 77269905
[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67339020
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67338219
(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570963
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide
CID 67338145
[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 89070661

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate (CID 67338168) is [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate is COc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(C(F)(F)F)c2)cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate?
The InChIKey is CCAHJFDNVIJQON-ACCUITESSA-N. The full InChI is InChI=1S/C26H22F3NO5/c1-17(31)35-24-14-18(10-12-23(24)33-2)11-13-25(32)30-22-9-4-3-6-19(22)16-34-21-8-5-7-20(15-21)26(27,28)29/h3-15H,16H2,1-2H3,(H,30,32)/b13-11+.
What are the key properties of [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate?
[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate has a molecular weight of 485.46 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 67338168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).