[(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate

C17H18O4 — CID 5373608

IUPAC[(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)CC1CC=CC(=O)O1
InChIInChI=1S/C17H18O4/c1-13(18)20-16(11-10-14-6-3-2-4-7-14)12-15-8-5-9-17(19)21-15/h2-7,9-11,15-16H,8,12H2,1H3/b11-10+
InChIKeyTYMKVQRXYUDCIH-ZHACJKMWSA-N
MW286.33 g/mol
LogP2.89
Rot. Bonds5

About [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate

[(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate (PubChem CID 5373608) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate
PubChem CID5373608
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)CC1CC=CC(=O)O1
InChIInChI=1S/C17H18O4/c1-13(18)20-16(11-10-14-6-3-2-4-7-14)12-15-8-5-9-17(19)21-15/h2-7,9-11,15-16H,8,12H2,1H3/b11-10+
InChIKeyTYMKVQRXYUDCIH-ZHACJKMWSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate (CID 5373608) is [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate is CC(=O)OC(/C=C/c1ccccc1)CC1CC=CC(=O)O1.
What is the InChIKey of [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is TYMKVQRXYUDCIH-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H18O4/c1-13(18)20-16(11-10-14-6-3-2-4-7-14)12-15-8-5-9-17(19)21-15/h2-7,9-11,15-16H,8,12H2,1H3/b11-10+.
What are the key properties of [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate?
[(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate has a molecular weight of 286.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(6-oxo-2,3-dihydropyran-2-yl)-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 5373608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).