[6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate

C17H19ClO5 — CID 57219399

IUPAC[6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate
SMILESCC(C)(C)OC1OC(COC(=O)c2ccc(Cl)cc2)C=CC1=O
InChIInChI=1S/C17H19ClO5/c1-17(2,3)23-16-14(19)9-8-13(22-16)10-21-15(20)11-4-6-12(18)7-5-11/h4-9,13,16H,10H2,1-3H3
InChIKeyNLWQRSLHTXTYCO-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.16
Rot. Bonds4

About [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate

[6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate (PubChem CID 57219399) has the molecular formula C17H19ClO5 and a molecular weight of 338.79 g/mol. Its IUPAC name is [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate
PubChem CID57219399
Molecular FormulaC17H19ClO5
Molecular Weight338.79 g/mol
Exact Mass338.09
IUPAC Name[6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate
SMILESCC(C)(C)OC1OC(COC(=O)c2ccc(Cl)cc2)C=CC1=O
InChIInChI=1S/C17H19ClO5/c1-17(2,3)23-16-14(19)9-8-13(22-16)10-21-15(20)11-4-6-12(18)7-5-11/h4-9,13,16H,10H2,1-3H3
InChIKeyNLWQRSLHTXTYCO-UHFFFAOYSA-N
XLogP3.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate (CID 57219399) is [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate is CC(C)(C)OC1OC(COC(=O)c2ccc(Cl)cc2)C=CC1=O.
What is the InChIKey of [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate?
The InChIKey is NLWQRSLHTXTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO5/c1-17(2,3)23-16-14(19)9-8-13(22-16)10-21-15(20)11-4-6-12(18)7-5-11/h4-9,13,16H,10H2,1-3H3.
What are the key properties of [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate?
[6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate has a molecular weight of 338.79 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-methylpropan-2-yl)oxy]-5-oxo-2H-pyran-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 57219399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).