(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid

C21H24FNO2 — CID 59031366

IUPAC(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC(C)C)c(F)c2)cc1C)C(=O)O
InChIInChI=1S/C21H24FNO2/c1-12(2)23-20-7-6-16(11-19(20)22)18-10-13(3)17(8-14(18)4)9-15(5)21(24)25/h6-12,23H,1-5H3,(H,24,25)/b15-9+
InChIKeyBXRDIRVVBOXPFS-OQLLNIDSSA-N
MW341.43 g/mol
LogP5.42
Rot. Bonds5

About (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid (PubChem CID 59031366) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
PubChem CID59031366
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(C)c(-c2ccc(NC(C)C)c(F)c2)cc1C)C(=O)O
InChIInChI=1S/C21H24FNO2/c1-12(2)23-20-7-6-16(11-19(20)22)18-10-13(3)17(8-14(18)4)9-15(5)21(24)25/h6-12,23H,1-5H3,(H,24,25)/b15-9+
InChIKeyBXRDIRVVBOXPFS-OQLLNIDSSA-N
XLogP5.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.43
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 60195038
3-[4-[[3-(2-Ethylphenyl)phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 60195039
3-[4-[[3-(2,6-Dimethylphenyl)phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 60195040
Phenethylamine, N-(p-(dimethylamino)benzyl)-, maleate
CID 6446931
(E)-3-[4-[2-fluoro-4-(propan-2-ylcarbamoylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 11611600
(E)-N-(cyanomethyl)-3-[4-[4-(cyclopentylamino)-3-fluorophenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 11632822
(E)-3-[2-(2-fluoroanilino)-5-methylphenyl]prop-2-enoic acid
CID 15429069
6-Methyl-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid
CID 18337487
(E)-3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid
CID 20536413
(E)-3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-enoic acid
CID 20549383
6-(4-Fluorophenyl)-2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylic acid
CID 21883652
3-[4-[11-(4-Fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoic acid
CID 53840536

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid (CID 59031366) is (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(C)c(-c2ccc(NC(C)C)c(F)c2)cc1C)C(=O)O.
What is the InChIKey of (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is BXRDIRVVBOXPFS-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-12(2)23-20-7-6-16(11-19(20)22)18-10-13(3)17(8-14(18)4)9-15(5)21(24)25/h6-12,23H,1-5H3,(H,24,25)/b15-9+.
What are the key properties of (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 341.43 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 59031366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).