(5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate

C22H22O4 — CID 2893657

IUPAC(5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate
SMILESCCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C22H22O4/c1-4-17-19(26-20(23)16-13-9-6-10-14-16)22(2,3)18(25-21(17)24)15-11-7-5-8-12-15/h5-14,18H,4H2,1-3H3
InChIKeyFEWXNYDYEILDTL-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.83
Rot. Bonds4

About (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate

(5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate (PubChem CID 2893657) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate.

Molecular Properties

Compound Name(5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate
PubChem CID2893657
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate
SMILESCCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C22H22O4/c1-4-17-19(26-20(23)16-13-9-6-10-14-16)22(2,3)18(25-21(17)24)15-11-7-5-8-12-15/h5-14,18H,4H2,1-3H3
InChIKeyFEWXNYDYEILDTL-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl Benzoate
CID 2345
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Hexyl benzoate
CID 23235
Phenethyl Benzoate
CID 7194
3-Hexenyl benzoate, (3Z)-
CID 5367706
Isoamyl benzoate
CID 7193
Linalyl benzoate
CID 31353
Di-O-benzoyldiethylene glycol
CID 8437
Glyceryl tribenzoate
CID 61156
Propylene glycol dibenzoate
CID 517637
Cinnamyl benzoate
CID 5705112

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate?
The IUPAC name of (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate (CID 2893657) is (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate.
What is the SMILES notation for (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate?
The canonical SMILES for (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate is CCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O.
What is the InChIKey of (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate?
The InChIKey is FEWXNYDYEILDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-4-17-19(26-20(23)16-13-9-6-10-14-16)22(2,3)18(25-21(17)24)15-11-7-5-8-12-15/h5-14,18H,4H2,1-3H3.
What are the key properties of (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate?
(5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate has a molecular weight of 350.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate is sourced from PubChem (CID 2893657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).