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

C22H24BrNO4 — CID 54733846

IUPACethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)CBr)C1c1ccccc1
InChIInChI=1S/C22H24BrNO4/c1-2-28-22(27)20-18(25)13-17(15-9-5-3-6-10-15)24(19(26)14-23)21(20)16-11-7-4-8-12-16/h3-12,17,19,21,25-26H,2,13-14H2,1H3
InChIKeySASPGZYNFQKABL-UHFFFAOYSA-N
MW446.34 g/mol
LogP4.26
Rot. Bonds6

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

ethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54733846) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is ethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54733846
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Nameethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)CBr)C1c1ccccc1
InChIInChI=1S/C22H24BrNO4/c1-2-28-22(27)20-18(25)13-17(15-9-5-3-6-10-15)24(19(26)14-23)21(20)16-11-7-4-8-12-16/h3-12,17,19,21,25-26H,2,13-14H2,1H3
InChIKeySASPGZYNFQKABL-UHFFFAOYSA-N
XLogP4.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.26
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-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54733846) is ethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)CBr)C1c1ccccc1.
What is the InChIKey of ethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is SASPGZYNFQKABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-2-28-22(27)20-18(25)13-17(15-9-5-3-6-10-15)24(19(26)14-23)21(20)16-11-7-4-8-12-16/h3-12,17,19,21,25-26H,2,13-14H2,1H3.
What are the key properties of ethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-(2-bromo-1-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 446.34 g/mol, XLogP of 4.26, 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-hydroxyethyl)-4-hydroxy-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54733846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).