ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C23H26BrNO4 — CID 54733848

IUPACethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)Br)C1c1ccccc1
InChIInChI=1S/C23H26BrNO4/c1-3-29-23(28)20-19(26)14-18(16-10-6-4-7-11-16)25(22(27)15(2)24)21(20)17-12-8-5-9-13-17/h4-13,15,18,21-22,26-27H,3,14H2,1-2H3
InChIKeyVQOLLBMSCRRQPS-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.65
Rot. Bonds6

About ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54733848) has the molecular formula C23H26BrNO4 and a molecular weight of 460.37 g/mol. Its IUPAC name is ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54733848
Molecular FormulaC23H26BrNO4
Molecular Weight460.37 g/mol
Exact Mass459.10
IUPAC Nameethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)Br)C1c1ccccc1
InChIInChI=1S/C23H26BrNO4/c1-3-29-23(28)20-19(26)14-18(16-10-6-4-7-11-16)25(22(27)15(2)24)21(20)17-12-8-5-9-13-17/h4-13,15,18,21-22,26-27H,3,14H2,1-2H3
InChIKeyVQOLLBMSCRRQPS-UHFFFAOYSA-N
XLogP4.65
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54733848) is ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)C(C)Br)C1c1ccccc1.
What is the InChIKey of ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is VQOLLBMSCRRQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO4/c1-3-29-23(28)20-19(26)14-18(16-10-6-4-7-11-16)25(22(27)15(2)24)21(20)17-12-8-5-9-13-17/h4-13,15,18,21-22,26-27H,3,14H2,1-2H3.
What are the key properties of ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 460.37 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromo-1-hydroxypropyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54733848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).