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

C16H12Cl2O5 — CID 1100919

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O5/c1-8-5-14(20)23-9(2)15(8)16(21)22-7-13(19)10-3-4-11(17)12(18)6-10/h3-6H,7H2,1-2H3
InChIKeyNICHUBGHSXUDQL-UHFFFAOYSA-N
MW355.17 g/mol
LogP3.60
Rot. Bonds4

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

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 1100919) has the molecular formula C16H12Cl2O5 and a molecular weight of 355.17 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID1100919
Molecular FormulaC16H12Cl2O5
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O5/c1-8-5-14(20)23-9(2)15(8)16(21)22-7-13(19)10-3-4-11(17)12(18)6-10/h3-6H,7H2,1-2H3
InChIKeyNICHUBGHSXUDQL-UHFFFAOYSA-N
XLogP3.60
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 1100919) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is NICHUBGHSXUDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O5/c1-8-5-14(20)23-9(2)15(8)16(21)22-7-13(19)10-3-4-11(17)12(18)6-10/h3-6H,7H2,1-2H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 355.17 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 1100919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).