4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid

C28H27FN2O4 — CID 68746146

IUPAC4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3ccc(C(=O)O)cc3)ccc2N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H27FN2O4/c1-30-13-15-31(16-14-30)26-11-7-21(19-3-5-20(6-4-19)28(33)34)17-22(26)8-12-27(32)24-10-9-23(35-2)18-25(24)29/h3-12,17-18H,13-16H2,1-2H3,(H,33,34)/b12-8+
InChIKeyXYRTVGSGHFDQBW-XYOKQWHBSA-N
MW474.53 g/mol
LogP4.85
Rot. Bonds7

About 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid

4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid (PubChem CID 68746146) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid
PubChem CID68746146
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Name4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3ccc(C(=O)O)cc3)ccc2N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H27FN2O4/c1-30-13-15-31(16-14-30)26-11-7-21(19-3-5-20(6-4-19)28(33)34)17-22(26)8-12-27(32)24-10-9-23(35-2)18-25(24)29/h3-12,17-18H,13-16H2,1-2H3,(H,33,34)/b12-8+
InChIKeyXYRTVGSGHFDQBW-XYOKQWHBSA-N
XLogP4.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid (CID 68746146) is 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid is COc1ccc(C(=O)/C=C/c2cc(-c3ccc(C(=O)O)cc3)ccc2N2CCN(C)CC2)c(F)c1.
What is the InChIKey of 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid?
The InChIKey is XYRTVGSGHFDQBW-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H27FN2O4/c1-30-13-15-31(16-14-30)26-11-7-21(19-3-5-20(6-4-19)28(33)34)17-22(26)8-12-27(32)24-10-9-23(35-2)18-25(24)29/h3-12,17-18H,13-16H2,1-2H3,(H,33,34)/b12-8+.
What are the key properties of 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid?
4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid has a molecular weight of 474.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid is sourced from PubChem (CID 68746146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).