ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate

C51H52N2O10 — CID 160563226

IUPACethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1cccn(Cc3ccccc3)c1=O)C(O)C(C)(C)O2.COC(=O)c1ccc2c(c1)C(c1cccn(Cc3ccccc3)c1=O)C(O)C(C)(C)O2
InChIInChI=1S/C26H27NO5.C25H25NO5/c1-4-31-25(30)18-12-13-21-20(15-18)22(23(28)26(2,3)32-21)19-11-8-14-27(24(19)29)16-17-9-6-5-7-10-17;1-25(2)22(27)21(19-14-17(24(29)30-3)11-12-20(19)31-25)18-10-7-13-26(23(18)28)15-16-8-5-4-6-9-16/h5-15,22-23,28H,4,16H2,1-3H3;4-14,21-22,27H,15H2,1-3H3
InChIKeyQZPAXJCLZFVZKL-UHFFFAOYSA-N
MW852.98 g/mol
LogP7.08
Rot. Bonds9

About ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate

ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate (PubChem CID 160563226) has the molecular formula C51H52N2O10 and a molecular weight of 852.98 g/mol. Its IUPAC name is ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
PubChem CID160563226
Molecular FormulaC51H52N2O10
Molecular Weight852.98 g/mol
Exact Mass852.36
IUPAC Nameethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1cccn(Cc3ccccc3)c1=O)C(O)C(C)(C)O2.COC(=O)c1ccc2c(c1)C(c1cccn(Cc3ccccc3)c1=O)C(O)C(C)(C)O2
InChIInChI=1S/C26H27NO5.C25H25NO5/c1-4-31-25(30)18-12-13-21-20(15-18)22(23(28)26(2,3)32-21)19-11-8-14-27(24(19)29)16-17-9-6-5-7-10-17;1-25(2)22(27)21(19-14-17(24(29)30-3)11-12-20(19)31-25)18-10-7-13-26(23(18)28)15-16-8-5-4-6-9-16/h5-15,22-23,28H,4,16H2,1-3H3;4-14,21-22,27H,15H2,1-3H3
InChIKeyQZPAXJCLZFVZKL-UHFFFAOYSA-N
XLogP7.08
TPSA155.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.98
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
The IUPAC name of ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate (CID 160563226) is ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate.
What is the SMILES notation for ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
The canonical SMILES for ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate is CCOC(=O)c1ccc2c(c1)C(c1cccn(Cc3ccccc3)c1=O)C(O)C(C)(C)O2.COC(=O)c1ccc2c(c1)C(c1cccn(Cc3ccccc3)c1=O)C(O)C(C)(C)O2.
What is the InChIKey of ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
The InChIKey is QZPAXJCLZFVZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5.C25H25NO5/c1-4-31-25(30)18-12-13-21-20(15-18)22(23(28)26(2,3)32-21)19-11-8-14-27(24(19)29)16-17-9-6-5-7-10-17;1-25(2)22(27)21(19-14-17(24(29)30-3)11-12-20(19)31-25)18-10-7-13-26(23(18)28)15-16-8-5-4-6-9-16/h5-15,22-23,28H,4,16H2,1-3H3;4-14,21-22,27H,15H2,1-3H3.
What are the key properties of ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate?
ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate has a molecular weight of 852.98 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate;methyl 4-(1-benzyl-2-oxo-3-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylate is sourced from PubChem (CID 160563226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).