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

C26H31FN2O4 — CID 178150296

IUPAC2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
SMILESC=CC(=O)N1CCN(CC(Oc2ccc(C(=O)O)c(CC)c2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C26H31FN2O4/c1-5-19-13-21(9-10-22(19)26(31)32)33-24(20-8-7-17(3)23(27)14-20)16-28-11-12-29(18(4)15-28)25(30)6-2/h6-10,13-14,18,24H,2,5,11-12,15-16H2,1,3-4H3,(H,31,32)/t18-,24?/m1/s1
InChIKeyIWKBMDMESURFJY-QFADGXAASA-N
MW454.54 g/mol
LogP4.23
Rot. Bonds8

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

2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid (PubChem CID 178150296) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
PubChem CID178150296
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
SMILESC=CC(=O)N1CCN(CC(Oc2ccc(C(=O)O)c(CC)c2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C26H31FN2O4/c1-5-19-13-21(9-10-22(19)26(31)32)33-24(20-8-7-17(3)23(27)14-20)16-28-11-12-29(18(4)15-28)25(30)6-2/h6-10,13-14,18,24H,2,5,11-12,15-16H2,1,3-4H3,(H,31,32)/t18-,24?/m1/s1
InChIKeyIWKBMDMESURFJY-QFADGXAASA-N
XLogP4.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.23
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-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
CID 178149249
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
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-methyl-2-propan-2-ylbenzamide
CID 178149594
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-phenylbenzamide
CID 178149373
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
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284
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-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149876
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
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
5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-methylpyridine-2-carboxamide
CID 178150860

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid (CID 178150296) is 2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid is C=CC(=O)N1CCN(CC(Oc2ccc(C(=O)O)c(CC)c2)c2ccc(C)c(F)c2)C[C@H]1C.
What is the InChIKey of 2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid?
The InChIKey is IWKBMDMESURFJY-QFADGXAASA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-5-19-13-21(9-10-22(19)26(31)32)33-24(20-8-7-17(3)23(27)14-20)16-28-11-12-29(18(4)15-28)25(30)6-2/h6-10,13-14,18,24H,2,5,11-12,15-16H2,1,3-4H3,(H,31,32)/t18-,24?/m1/s1.
What are the key properties of 2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid?
2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid has a molecular weight of 454.54 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 178150296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).