diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H21FINO4 — CID 4187570

IUPACdiethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(I)ccc1F
InChIInChI=1S/C19H21FINO4/c1-5-25-18(23)15-10(3)22-11(4)16(19(24)26-6-2)17(15)13-9-12(21)7-8-14(13)20/h7-9,17,22H,5-6H2,1-4H3
InChIKeyIFDUGEZVEZAHBR-UHFFFAOYSA-N
MW473.28 g/mol
LogP3.79
Rot. Bonds5

About diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4187570) has the molecular formula C19H21FINO4 and a molecular weight of 473.28 g/mol. Its IUPAC name is diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4187570
Molecular FormulaC19H21FINO4
Molecular Weight473.28 g/mol
Exact Mass473.05
IUPAC Namediethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(I)ccc1F
InChIInChI=1S/C19H21FINO4/c1-5-25-18(23)15-10(3)22-11(4)16(19(24)26-6-2)17(15)13-9-12(21)7-8-14(13)20/h7-9,17,22H,5-6H2,1-4H3
InChIKeyIFDUGEZVEZAHBR-UHFFFAOYSA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-(2-ethoxy-5-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27136407
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
ethyl 4-(2-butoxy-5-iodophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2978719
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
diethyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888082
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
ethane;ethyl 4-(2-iodo-3-methylphenyl)-5-(1-methoxyethenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 142809821
ethyl (4S)-4-(5-chloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 893219
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4187570) is diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(I)ccc1F.
What is the InChIKey of diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IFDUGEZVEZAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FINO4/c1-5-25-18(23)15-10(3)22-11(4)16(19(24)26-6-2)17(15)13-9-12(21)7-8-14(13)20/h7-9,17,22H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 473.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-fluoro-5-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4187570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).