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

C18H18BiClO4 — CID 16686256

IUPAC2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one
SMILESCCc1cccc(=O)c(O[Bi](Cl)Oc2cc(CC)cccc2=O)c1
InChIInChI=1S/2C9H10O2.Bi.ClH/c2*1-2-7-4-3-5-8(10)9(11)6-7;;/h2*3-6H,2H2,1H3,(H,10,11);;1H/q;;+3;/p-3
InChIKeyGDOIBRDXOXZMJX-UHFFFAOYSA-K
MW542.77 g/mol
LogP3.21
Rot. Bonds6

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

2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one (PubChem CID 16686256) has the molecular formula C18H18BiClO4 and a molecular weight of 542.77 g/mol. Its IUPAC name is 2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one
PubChem CID16686256
Molecular FormulaC18H18BiClO4
Molecular Weight542.77 g/mol
Exact Mass542.07
IUPAC Name2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one
SMILESCCc1cccc(=O)c(O[Bi](Cl)Oc2cc(CC)cccc2=O)c1
InChIInChI=1S/2C9H10O2.Bi.ClH/c2*1-2-7-4-3-5-8(10)9(11)6-7;;/h2*3-6H,2H2,1H3,(H,10,11);;1H/q;;+3;/p-3
InChIKeyGDOIBRDXOXZMJX-UHFFFAOYSA-K
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.77
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one (CID 16686256) is 2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one is CCc1cccc(=O)c(O[Bi](Cl)Oc2cc(CC)cccc2=O)c1.
What is the InChIKey of 2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one?
The InChIKey is GDOIBRDXOXZMJX-UHFFFAOYSA-K. The full InChI is InChI=1S/2C9H10O2.Bi.ClH/c2*1-2-7-4-3-5-8(10)9(11)6-7;;/h2*3-6H,2H2,1H3,(H,10,11);;1H/q;;+3;/p-3.
What are the key properties of 2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one?
2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one has a molecular weight of 542.77 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 16686256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).