ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate

C24H24O4 — CID 138984794

IUPACethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)oc1=O
InChIInChI=1S/C24H24O4/c1-5-27-22(25)21-19(16-9-7-6-8-10-16)15-20(28-23(21)26)17-11-13-18(14-12-17)24(2,3)4/h6-15H,5H2,1-4H3
InChIKeyZBDAXJFVTPWZOO-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.45
Rot. Bonds4

About ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate

ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate (PubChem CID 138984794) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate
PubChem CID138984794
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Nameethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)oc1=O
InChIInChI=1S/C24H24O4/c1-5-27-22(25)21-19(16-9-7-6-8-10-16)15-20(28-23(21)26)17-11-13-18(14-12-17)24(2,3)4/h6-15H,5H2,1-4H3
InChIKeyZBDAXJFVTPWZOO-UHFFFAOYSA-N
XLogP5.45
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 138984790
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
ethyl 5-(4-chlorophenyl)-3-phenylfuran-2-carboxylate
CID 24751968
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 5-(4-methylphenyl)-2-phenylfuran-3-carboxylate
CID 100921734
3-(4-tert-butylphenyl)azuleno[1,2-c]pyran-1-one
CID 165369400
ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 102226522
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-(4-tert-butylphenyl)-5-(3-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 70164860
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 6-(butylamino)-2-methyl-4-phenylpyridine-3-carboxylate
CID 71591622

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate?
The IUPAC name of ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate (CID 138984794) is ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate?
The canonical SMILES for ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)oc1=O.
What is the InChIKey of ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate?
The InChIKey is ZBDAXJFVTPWZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-5-27-22(25)21-19(16-9-7-6-8-10-16)15-20(28-23(21)26)17-11-13-18(14-12-17)24(2,3)4/h6-15H,5H2,1-4H3.
What are the key properties of ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate?
ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate is sourced from PubChem (CID 138984794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).