4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid

C23H25FN2O4 — CID 178149876

IUPAC4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
SMILESC=CC(=O)N1CCN(CC(Oc2ccc(C(=O)O)cc2)c2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C23H25FN2O4/c1-3-22(27)26-13-12-25(14-16(26)2)15-21(17-4-8-19(24)9-5-17)30-20-10-6-18(7-11-20)23(28)29/h3-11,16,21H,1,12-15H2,2H3,(H,28,29)/t16-,21?/m1/s1
InChIKeyXWLUULCITNBARS-UJONTBEJSA-N
MW412.46 g/mol
LogP3.36
Rot. Bonds7

About 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid

4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid (PubChem CID 178149876) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
PubChem CID178149876
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
SMILESC=CC(=O)N1CCN(CC(Oc2ccc(C(=O)O)cc2)c2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C23H25FN2O4/c1-3-22(27)26-13-12-25(14-16(26)2)15-21(17-4-8-19(24)9-5-17)30-20-10-6-18(7-11-20)23(28)29/h3-11,16,21H,1,12-15H2,2H3,(H,28,29)/t16-,21?/m1/s1
InChIKeyXWLUULCITNBARS-UJONTBEJSA-N
XLogP3.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide
CID 178149516
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
CID 178149249
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide
CID 178150427
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-phenylbenzamide
CID 178149373
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284
2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178150296
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 178150268
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide
CID 178149689
3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
CID 178149108
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methyl-2-propan-2-ylbenzamide
CID 178149594
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178149566

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid (CID 178149876) is 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid is C=CC(=O)N1CCN(CC(Oc2ccc(C(=O)O)cc2)c2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid?
The InChIKey is XWLUULCITNBARS-UJONTBEJSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-3-22(27)26-13-12-25(14-16(26)2)15-21(17-4-8-19(24)9-5-17)30-20-10-6-18(7-11-20)23(28)29/h3-11,16,21H,1,12-15H2,2H3,(H,28,29)/t16-,21?/m1/s1.
What are the key properties of 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid?
4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid has a molecular weight of 412.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 178149876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).