oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C24H27NO6 — CID 14182220

IUPACoxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C22H25NO2.C2H2O4/c1-2-23-15-13-20(19-11-7-4-8-12-19)21(17-23)22(24)25-16-14-18-9-5-3-6-10-18;3-1(4)2(5)6/h3-12H,2,13-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyBINQUROWAKHZJG-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.11
Rot. Bonds6

About oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 14182220) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameoxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID14182220
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nameoxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C22H25NO2.C2H2O4/c1-2-23-15-13-20(19-11-7-4-8-12-19)21(17-23)22(24)25-16-14-18-9-5-3-6-10-18;3-1(4)2(5)6/h3-12H,2,13-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyBINQUROWAKHZJG-UHFFFAOYSA-N
XLogP3.11
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid nonyl ester
CID 10546275
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid 2-p-tolyl-ethyl ester; oxalic acid
CID 10760249
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CID 10785471
benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 14182203
methyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 14182217
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;hydrochloride
CID 14182251
octyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;oxalic acid
CID 44346174
heptyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 44346186
cyclohexylmethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;oxalic acid
CID 44346263
oxalic acid;pentyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 44346285
oxalic acid;pentyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
CID 44346286
butyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 44346287

Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 14182220) is oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is BINQUROWAKHZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2.C2H2O4/c1-2-23-15-13-20(19-11-7-4-8-12-19)21(17-23)22(24)25-16-14-18-9-5-3-6-10-18;3-1(4)2(5)6/h3-12H,2,13-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 14182220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).