4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid

C23H22F2N2O5 — CID 174303044

IUPAC4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid
SMILESCOc1c(C2C(C(=O)O)=C(C)N(CCc3ccccc3)C(C)=C2[N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C23H22F2N2O5/c1-13-18(23(28)29)19(16-9-10-17(24)20(25)22(16)32-3)21(27(30)31)14(2)26(13)12-11-15-7-5-4-6-8-15/h4-10,19H,11-12H2,1-3H3,(H,28,29)
InChIKeyVTZFRZFUFJNJRD-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.48
Rot. Bonds7

About 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid

4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid (PubChem CID 174303044) has the molecular formula C23H22F2N2O5 and a molecular weight of 444.43 g/mol. Its IUPAC name is 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid
PubChem CID174303044
Molecular FormulaC23H22F2N2O5
Molecular Weight444.43 g/mol
Exact Mass444.15
IUPAC Name4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid
SMILESCOc1c(C2C(C(=O)O)=C(C)N(CCc3ccccc3)C(C)=C2[N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C23H22F2N2O5/c1-13-18(23(28)29)19(16-9-10-17(24)20(25)22(16)32-3)21(27(30)31)14(2)26(13)12-11-15-7-5-4-6-8-15/h4-10,19H,11-12H2,1-3H3,(H,28,29)
InChIKeyVTZFRZFUFJNJRD-UHFFFAOYSA-N
XLogP4.48
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid (CID 174303044) is 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid is COc1c(C2C(C(=O)O)=C(C)N(CCc3ccccc3)C(C)=C2[N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is VTZFRZFUFJNJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O5/c1-13-18(23(28)29)19(16-9-10-17(24)20(25)22(16)32-3)21(27(30)31)14(2)26(13)12-11-15-7-5-4-6-8-15/h4-10,19H,11-12H2,1-3H3,(H,28,29).
What are the key properties of 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid?
4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 444.43 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1-(2-phenylethyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 174303044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).