[2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

C16H13ClO5 — CID 739576

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO5/c1-9-7-14(19)22-10(2)15(9)16(20)21-8-13(18)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3
InChIKeyLBUKFJGZMLVTDM-UHFFFAOYSA-N
MW320.73 g/mol
LogP2.95
Rot. Bonds4

About [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 739576) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID739576
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClO5/c1-9-7-14(19)22-10(2)15(9)16(20)21-8-13(18)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3
InChIKeyLBUKFJGZMLVTDM-UHFFFAOYSA-N
XLogP2.95
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 739576) is [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is LBUKFJGZMLVTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c1-9-7-14(19)22-10(2)15(9)16(20)21-8-13(18)11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 320.73 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 739576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).