ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate

C21H18O4 — CID 102226522

IUPACethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)c(-c2ccccc2)oc1=O
InChIInChI=1S/C21H18O4/c1-3-24-20(22)18-13-17(15-11-9-14(2)10-12-15)19(25-21(18)23)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyODSSPTTYHHMQQE-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.46
Rot. Bonds4

About ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate

ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate (PubChem CID 102226522) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
PubChem CID102226522
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Nameethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)c(-c2ccccc2)oc1=O
InChIInChI=1S/C21H18O4/c1-3-24-20(22)18-13-17(15-11-9-14(2)10-12-15)19(25-21(18)23)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyODSSPTTYHHMQQE-UHFFFAOYSA-N
XLogP4.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-methylphenyl)-2-phenylfuran-3-carboxylate
CID 100921734
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
methyl 6-ethyl-2-oxo-5-(4-phenylphenyl)pyran-3-carboxylate
CID 102359715
ethyl 1-hydroxy-6-methyl-4-phenylnaphthalene-2-carboxylate
CID 152738087
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate
CID 122221967
ethyl 6-oxo-2-phenyl-5-(phenylmethoxycarbonylamino)pyran-3-carboxylate
CID 10596732
ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 138984790
ethyl 5-[(4-methoxybenzoyl)amino]-6-oxo-2-phenylpyran-3-carboxylate
CID 1473621
4-[7-(diethylamino)-3-ethoxycarbonyl-2-oxochromen-6-yl]benzoic acid
CID 102276209
methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate
CID 154717333

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate (CID 102226522) is ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)c(-c2ccccc2)oc1=O.
What is the InChIKey of ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate?
The InChIKey is ODSSPTTYHHMQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-3-24-20(22)18-13-17(15-11-9-14(2)10-12-15)19(25-21(18)23)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate?
ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate is sourced from PubChem (CID 102226522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).