6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid

C23H21FN2O3 — CID 70384404

IUPAC6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
SMILESC=CCn1c(-c2ccc(N(C)C)cc2)c(-c2ccc(F)cc2)cc(C(=O)O)c1=O
InChIInChI=1S/C23H21FN2O3/c1-4-13-26-21(16-7-11-18(12-8-16)25(2)3)19(14-20(22(26)27)23(28)29)15-5-9-17(24)10-6-15/h4-12,14H,1,13H2,2-3H3,(H,28,29)
InChIKeyJHGSAFOKYUPBRZ-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.27
Rot. Bonds6

About 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid

6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid (PubChem CID 70384404) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
PubChem CID70384404
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
SMILESC=CCn1c(-c2ccc(N(C)C)cc2)c(-c2ccc(F)cc2)cc(C(=O)O)c1=O
InChIInChI=1S/C23H21FN2O3/c1-4-13-26-21(16-7-11-18(12-8-16)25(2)3)19(14-20(22(26)27)23(28)29)15-5-9-17(24)10-6-15/h4-12,14H,1,13H2,2-3H3,(H,28,29)
InChIKeyJHGSAFOKYUPBRZ-UHFFFAOYSA-N
XLogP4.27
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid (CID 70384404) is 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid is C=CCn1c(-c2ccc(N(C)C)cc2)c(-c2ccc(F)cc2)cc(C(=O)O)c1=O.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid?
The InChIKey is JHGSAFOKYUPBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-4-13-26-21(16-7-11-18(12-8-16)25(2)3)19(14-20(22(26)27)23(28)29)15-5-9-17(24)10-6-15/h4-12,14H,1,13H2,2-3H3,(H,28,29).
What are the key properties of 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid?
6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid is sourced from PubChem (CID 70384404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).