4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C22H24BrFN2O7 — CID 23739255

IUPAC4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H24BrFN2O7/c1-5-31-20(28)17-11(3)25-12(4)18(21(29)32-6-2)19(17)22(30)33-10-16(27)26-15-8-7-13(23)9-14(15)24/h7-9,19,25H,5-6,10H2,1-4H3,(H,26,27)
InChIKeyVGQVJTHIVYCOHA-UHFFFAOYSA-N
MW527.34 g/mol
LogP2.96
Rot. Bonds8

About 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 23739255) has the molecular formula C22H24BrFN2O7 and a molecular weight of 527.34 g/mol. Its IUPAC name is 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID23739255
Molecular FormulaC22H24BrFN2O7
Molecular Weight527.34 g/mol
Exact Mass526.08
IUPAC Name4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H24BrFN2O7/c1-5-31-20(28)17-11(3)25-12(4)18(21(29)32-6-2)19(17)22(30)33-10-16(27)26-15-8-7-13(23)9-14(15)24/h7-9,19,25H,5-6,10H2,1-4H3,(H,26,27)
InChIKeyVGQVJTHIVYCOHA-UHFFFAOYSA-N
XLogP2.96
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 23739255) is 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is VGQVJTHIVYCOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O7/c1-5-31-20(28)17-11(3)25-12(4)18(21(29)32-6-2)19(17)22(30)33-10-16(27)26-15-8-7-13(23)9-14(15)24/h7-9,19,25H,5-6,10H2,1-4H3,(H,26,27).
What are the key properties of 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 527.34 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 23739255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).