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

C16H13BrO5 — CID 1115484

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO5/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
InChIKeyYUWYSEPKTFFSLW-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.06
Rot. Bonds4

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

[2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 1115484) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID1115484
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrO5/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
InChIKeyYUWYSEPKTFFSLW-UHFFFAOYSA-N
XLogP3.06
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 1115484) is [2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is YUWYSEPKTFFSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO5/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-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 365.18 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 1115484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).