[5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate

C19H15ClO4 — CID 52942480

IUPAC[5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate
SMILESO=C1OCC(COC(=O)c2ccccc2)C=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO4/c20-16-8-6-14(7-9-16)17-10-13(12-24-19(17)22)11-23-18(21)15-4-2-1-3-5-15/h1-10,13H,11-12H2
InChIKeyDVCQSVAAVKMPIP-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.75
Rot. Bonds4

About [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate

[5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate (PubChem CID 52942480) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate
PubChem CID52942480
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name[5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate
SMILESO=C1OCC(COC(=O)c2ccccc2)C=C1c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO4/c20-16-8-6-14(7-9-16)17-10-13(12-24-19(17)22)11-23-18(21)15-4-2-1-3-5-15/h1-10,13H,11-12H2
InChIKeyDVCQSVAAVKMPIP-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate
CID 52940781
(2-oxo-1,3-dioxolan-4-yl)methyl 4-chlorobenzoate
CID 132504313
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate
CID 20507973
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(5S)-3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 2316969
[4-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-4-yl]methyl benzoate
CID 102224412
(1-benzylpyrrolidin-3-yl)methyl 4-chlorobenzoate;hydrochloride
CID 44533091

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate?
The IUPAC name of [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate (CID 52942480) is [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate?
The canonical SMILES for [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate is O=C1OCC(COC(=O)c2ccccc2)C=C1c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate?
The InChIKey is DVCQSVAAVKMPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c20-16-8-6-14(7-9-16)17-10-13(12-24-19(17)22)11-23-18(21)15-4-2-1-3-5-15/h1-10,13H,11-12H2.
What are the key properties of [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate?
[5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate has a molecular weight of 342.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate is sourced from PubChem (CID 52942480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).