methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate

C22H20ClFINO2 — CID 70323526

IUPACmethyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(Cc2ccc(Cl)cc2)=C(C)C1c1ccc(F)cc1I
InChIInChI=1S/C22H20ClFINO2/c1-12-19(10-14-4-6-15(23)7-5-14)26-13(2)21(22(27)28-3)20(12)17-9-8-16(24)11-18(17)25/h4-9,11,20,26H,10H2,1-3H3
InChIKeyQEMBZLSNPXBNPR-UHFFFAOYSA-N
MW511.76 g/mol
LogP5.73
Rot. Bonds4

About methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate

methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 70323526) has the molecular formula C22H20ClFINO2 and a molecular weight of 511.76 g/mol. Its IUPAC name is methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID70323526
Molecular FormulaC22H20ClFINO2
Molecular Weight511.76 g/mol
Exact Mass511.02
IUPAC Namemethyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(Cc2ccc(Cl)cc2)=C(C)C1c1ccc(F)cc1I
InChIInChI=1S/C22H20ClFINO2/c1-12-19(10-14-4-6-15(23)7-5-14)26-13(2)21(22(27)28-3)20(12)17-9-8-16(24)11-18(17)25/h4-9,11,20,26H,10H2,1-3H3
InChIKeyQEMBZLSNPXBNPR-UHFFFAOYSA-N
XLogP5.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.76
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 70323526) is methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(Cc2ccc(Cl)cc2)=C(C)C1c1ccc(F)cc1I.
What is the InChIKey of methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is QEMBZLSNPXBNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFINO2/c1-12-19(10-14-4-6-15(23)7-5-14)26-13(2)21(22(27)28-3)20(12)17-9-8-16(24)11-18(17)25/h4-9,11,20,26H,10H2,1-3H3.
What are the key properties of methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 511.76 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70323526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).