ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate

C25H27NO5 — CID 158947282

IUPACethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)C(C)O)c(-c2ccccc2OCc2ccccc2)cc1=O
InChIInChI=1S/C25H27NO5/c1-4-30-25(29)21-15-26(17(2)18(3)27)22(14-23(21)28)20-12-8-9-13-24(20)31-16-19-10-6-5-7-11-19/h5-15,17-18,27H,4,16H2,1-3H3
InChIKeyMJDNVJYQJAPVBN-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.21
Rot. Bonds8

About ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate

ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate (PubChem CID 158947282) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate
PubChem CID158947282
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nameethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)C(C)O)c(-c2ccccc2OCc2ccccc2)cc1=O
InChIInChI=1S/C25H27NO5/c1-4-30-25(29)21-15-26(17(2)18(3)27)22(14-23(21)28)20-12-8-9-13-24(20)31-16-19-10-6-5-7-11-19/h5-15,17-18,27H,4,16H2,1-3H3
InChIKeyMJDNVJYQJAPVBN-UHFFFAOYSA-N
XLogP4.21
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 135313905
ethyl 10-(methylamino)-2-oxo-9-phenylmethoxyspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313652
ethyl 2-oxo-9-phenylmethoxy-10-pyrrolidin-1-ylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313244
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
CID 169144581
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CID 146515253
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
ethyl 9-methoxy-3,3-dimethyl-14-oxo-8-phenylmethoxy-1,2-diazatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaene-15-carboxylate
CID 142409318
ethyl 2-methoxy-4-phenylmethoxybenzoate
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[(2S,3R)-2-amino-3-hydroxybutanoyl] 2-phenylmethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate (CID 158947282) is ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate is CCOC(=O)c1cn(C(C)C(C)O)c(-c2ccccc2OCc2ccccc2)cc1=O.
What is the InChIKey of ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate?
The InChIKey is MJDNVJYQJAPVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-4-30-25(29)21-15-26(17(2)18(3)27)22(14-23(21)28)20-12-8-9-13-24(20)31-16-19-10-6-5-7-11-19/h5-15,17-18,27H,4,16H2,1-3H3.
What are the key properties of ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate?
ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 158947282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).