[5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate

C12H9ClO5 — CID 70558652

IUPAC[5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate
SMILESCC1(c2ccc(Cl)cc2)OC(OC(=O)O)=CC1=O
InChIInChI=1S/C12H9ClO5/c1-12(7-2-4-8(13)5-3-7)9(14)6-10(18-12)17-11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyMFDGCPZBWGAQCC-UHFFFAOYSA-N
MW268.65 g/mol
LogP2.69
Rot. Bonds2

About [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate

[5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate (PubChem CID 70558652) has the molecular formula C12H9ClO5 and a molecular weight of 268.65 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate
PubChem CID70558652
Molecular FormulaC12H9ClO5
Molecular Weight268.65 g/mol
Exact Mass268.01
IUPAC Name[5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate
SMILESCC1(c2ccc(Cl)cc2)OC(OC(=O)O)=CC1=O
InChIInChI=1S/C12H9ClO5/c1-12(7-2-4-8(13)5-3-7)9(14)6-10(18-12)17-11(15)16/h2-6H,1H3,(H,15,16)
InChIKeyMFDGCPZBWGAQCC-UHFFFAOYSA-N
XLogP2.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate?
The IUPAC name of [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate (CID 70558652) is [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate?
The canonical SMILES for [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate is CC1(c2ccc(Cl)cc2)OC(OC(=O)O)=CC1=O.
What is the InChIKey of [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate?
The InChIKey is MFDGCPZBWGAQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO5/c1-12(7-2-4-8(13)5-3-7)9(14)6-10(18-12)17-11(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate?
[5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate has a molecular weight of 268.65 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate is sourced from PubChem (CID 70558652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).