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

C20H21F2NO2 — CID 59031612

IUPAC(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(-c2ccc(NC(C)C)cc2F)c(C)cc1/C=C(/F)C(=O)O
InChIInChI=1S/C20H21F2NO2/c1-11(2)23-15-5-6-16(18(21)10-15)17-8-12(3)14(7-13(17)4)9-19(22)20(24)25/h5-11,23H,1-4H3,(H,24,25)/b19-9+
InChIKeySTAUWJNCOXNWLO-DJKKODMXSA-N
MW345.39 g/mol
LogP5.32
Rot. Bonds5

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

(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid (PubChem CID 59031612) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid
PubChem CID59031612
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(-c2ccc(NC(C)C)cc2F)c(C)cc1/C=C(/F)C(=O)O
InChIInChI=1S/C20H21F2NO2/c1-11(2)23-15-5-6-16(18(21)10-15)17-8-12(3)14(7-13(17)4)9-19(22)20(24)25/h5-11,23H,1-4H3,(H,24,25)/b19-9+
InChIKeySTAUWJNCOXNWLO-DJKKODMXSA-N
XLogP5.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 91472211
(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid
CID 90769494
(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031522
(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031214
(E)-3-(2,5-dimethyl-4-phenylphenyl)-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031498
7-[2-fluoro-4-(propan-2-ylamino)phenyl]-8-methyl-2-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
CID 118096586
2,6-difluoro-4-(propan-2-ylamino)benzoic acid
CID 127018732
(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 59031309
(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethylphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 71154757
(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031138
2-(3-fluoro-4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083632

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid (CID 59031612) is (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid is Cc1cc(-c2ccc(NC(C)C)cc2F)c(C)cc1/C=C(/F)C(=O)O.
What is the InChIKey of (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid?
The InChIKey is STAUWJNCOXNWLO-DJKKODMXSA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-11(2)23-15-5-6-16(18(21)10-15)17-8-12(3)14(7-13(17)4)9-19(22)20(24)25/h5-11,23H,1-4H3,(H,24,25)/b19-9+.
What are the key properties of (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid?
(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid has a molecular weight of 345.39 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 59031612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).