ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate

C17H18O4 — CID 101231625

IUPACethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1c(CC)oc(=O)c(C)c1-c1ccccc1
InChIInChI=1S/C17H18O4/c1-4-13-15(17(19)20-5-2)14(11(3)16(18)21-13)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyQAYGZSWNGRCEQS-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.35
Rot. Bonds4

About ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate

ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate (PubChem CID 101231625) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate
PubChem CID101231625
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Nameethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate
SMILESCCOC(=O)c1c(CC)oc(=O)c(C)c1-c1ccccc1
InChIInChI=1S/C17H18O4/c1-4-13-15(17(19)20-5-2)14(11(3)16(18)21-13)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyQAYGZSWNGRCEQS-UHFFFAOYSA-N
XLogP3.35
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate (CID 101231625) is ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate is CCOC(=O)c1c(CC)oc(=O)c(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate?
The InChIKey is QAYGZSWNGRCEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-4-13-15(17(19)20-5-2)14(11(3)16(18)21-13)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate?
ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate is sourced from PubChem (CID 101231625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).