(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

C25H25F3N2O5 — CID 44818666

IUPAC(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccccc2C(=O)/C=C/c2cccc(/C=C/C(=O)O)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N2O3.C2HF3O2/c1-24-13-15-25(16-14-24)21-8-3-2-7-20(21)22(26)11-9-18-5-4-6-19(17-18)10-12-23(27)28;3-2(4,5)1(6)7/h2-12,17H,13-16H2,1H3,(H,27,28);(H,6,7)/b11-9+,12-10+;
InChIKeyDDVMSYGSBJQFLP-NVUWAARKSA-N
MW490.48 g/mol
LogP4.07
Rot. Bonds6

About (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 44818666) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID44818666
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccccc2C(=O)/C=C/c2cccc(/C=C/C(=O)O)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N2O3.C2HF3O2/c1-24-13-15-25(16-14-24)21-8-3-2-7-20(21)22(26)11-9-18-5-4-6-19(17-18)10-12-23(27)28;3-2(4,5)1(6)7/h2-12,17H,13-16H2,1H3,(H,27,28);(H,6,7)/b11-9+,12-10+;
InChIKeyDDVMSYGSBJQFLP-NVUWAARKSA-N
XLogP4.07
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[3-[3-[2-(4-acetylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 74428920
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
(Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid
CID 21187011
(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 67083971
3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744190
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 174711988
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (CID 44818666) is (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is CN1CCN(c2ccccc2C(=O)/C=C/c2cccc(/C=C/C(=O)O)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DDVMSYGSBJQFLP-NVUWAARKSA-N. The full InChI is InChI=1S/C23H24N2O3.C2HF3O2/c1-24-13-15-25(16-14-24)21-8-3-2-7-20(21)22(26)11-9-18-5-4-6-19(17-18)10-12-23(27)28;3-2(4,5)1(6)7/h2-12,17H,13-16H2,1H3,(H,27,28);(H,6,7)/b11-9+,12-10+;.
What are the key properties of (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 490.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44818666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).