ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate

C19H25NO4 — CID 54687601

IUPACethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H25NO4/c1-5-24-18(23)15-10-11-20(17(22)16(15)21)12-13-6-8-14(9-7-13)19(2,3)4/h6-9,21H,5,10-12H2,1-4H3
InChIKeyILVDPVRRJATTBW-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.09
Rot. Bonds4

About ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate

ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate (PubChem CID 54687601) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate
PubChem CID54687601
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H25NO4/c1-5-24-18(23)15-10-11-20(17(22)16(15)21)12-13-6-8-14(9-7-13)19(2,3)4/h6-9,21H,5,10-12H2,1-4H3
InChIKeyILVDPVRRJATTBW-UHFFFAOYSA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate (CID 54687601) is ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate is CCOC(=O)C1=C(O)C(=O)N(Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate?
The InChIKey is ILVDPVRRJATTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-24-18(23)15-10-11-20(17(22)16(15)21)12-13-6-8-14(9-7-13)19(2,3)4/h6-9,21H,5,10-12H2,1-4H3.
What are the key properties of ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate?
ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-tert-butylphenyl)methyl]-5-hydroxy-6-oxo-2,3-dihydropyridine-4-carboxylate is sourced from PubChem (CID 54687601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).