2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one

C16H14BiClO4 — CID 16686506

IUPAC2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(=O)c(O[Bi](Cl)Oc2cc(C)cccc2=O)c1
InChIInChI=1S/2C8H8O2.Bi.ClH/c2*1-6-3-2-4-7(9)8(10)5-6;;/h2*2-5H,1H3,(H,9,10);;1H/q;;+3;/p-3
InChIKeyFTXIZPKAOCYMIY-UHFFFAOYSA-K
MW514.72 g/mol
LogP2.71
Rot. Bonds4

About 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one

2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 16686506) has the molecular formula C16H14BiClO4 and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one
PubChem CID16686506
Molecular FormulaC16H14BiClO4
Molecular Weight514.72 g/mol
Exact Mass514.04
IUPAC Name2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(=O)c(O[Bi](Cl)Oc2cc(C)cccc2=O)c1
InChIInChI=1S/2C8H8O2.Bi.ClH/c2*1-6-3-2-4-7(9)8(10)5-6;;/h2*2-5H,1H3,(H,9,10);;1H/q;;+3;/p-3
InChIKeyFTXIZPKAOCYMIY-UHFFFAOYSA-K
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one (CID 16686506) is 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one is Cc1cccc(=O)c(O[Bi](Cl)Oc2cc(C)cccc2=O)c1.
What is the InChIKey of 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is FTXIZPKAOCYMIY-UHFFFAOYSA-K. The full InChI is InChI=1S/2C8H8O2.Bi.ClH/c2*1-6-3-2-4-7(9)8(10)5-6;;/h2*2-5H,1H3,(H,9,10);;1H/q;;+3;/p-3.
What are the key properties of 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one?
2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 514.72 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 16686506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).