ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C27H27NO4 — CID 54733847

IUPACethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C27H27NO4/c1-2-32-27(31)24-23(29)18-22(19-12-6-3-7-13-19)28(25(24)20-14-8-4-9-15-20)26(30)21-16-10-5-11-17-21/h3-17,22,25-26,29-30H,2,18H2,1H3
InChIKeyAPUMRLFIUJQQNA-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.24
Rot. Bonds6

About ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54733847) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54733847
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Nameethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C27H27NO4/c1-2-32-27(31)24-23(29)18-22(19-12-6-3-7-13-19)28(25(24)20-14-8-4-9-15-20)26(30)21-16-10-5-11-17-21/h3-17,22,25-26,29-30H,2,18H2,1H3
InChIKeyAPUMRLFIUJQQNA-UHFFFAOYSA-N
XLogP5.24
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54733847) is ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is APUMRLFIUJQQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-2-32-27(31)24-23(29)18-22(19-12-6-3-7-13-19)28(25(24)20-14-8-4-9-15-20)26(30)21-16-10-5-11-17-21/h3-17,22,25-26,29-30H,2,18H2,1H3.
What are the key properties of ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-[hydroxy(phenyl)methyl]-2,6-diphenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54733847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).