ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate

C25H28Br2O3 — CID 126558449

IUPACethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate
SMILESCCCCCCCCC1(C(=O)C(=O)OCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C25H28Br2O3/c1-3-5-6-7-8-9-14-25(23(28)24(29)30-4-2)21-15-17(26)10-12-19(21)20-13-11-18(27)16-22(20)25/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyRTWRUYZPIYNIJS-UHFFFAOYSA-N
MW536.30 g/mol
LogP7.36
Rot. Bonds10

About ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate

ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate (PubChem CID 126558449) has the molecular formula C25H28Br2O3 and a molecular weight of 536.30 g/mol. Its IUPAC name is ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate
PubChem CID126558449
Molecular FormulaC25H28Br2O3
Molecular Weight536.30 g/mol
Exact Mass534.04
IUPAC Nameethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate
SMILESCCCCCCCCC1(C(=O)C(=O)OCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C25H28Br2O3/c1-3-5-6-7-8-9-14-25(23(28)24(29)30-4-2)21-15-17(26)10-12-19(21)20-13-11-18(27)16-22(20)25/h10-13,15-16H,3-9,14H2,1-2H3
InChIKeyRTWRUYZPIYNIJS-UHFFFAOYSA-N
XLogP7.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.30
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate
CID 126559622
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587
ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
CID 122396592
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
3,8-dibromo-6,6-dioctylbenzo[c]chromene
CID 58827673
2,7-dibromo-9-iodo-9-octylfluorene
CID 138531843
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione
CID 21044167
2-bromo-9,9-dihexylfluorene
CID 18674600
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate (CID 126558449) is ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate is CCCCCCCCC1(C(=O)C(=O)OCC)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate?
The InChIKey is RTWRUYZPIYNIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Br2O3/c1-3-5-6-7-8-9-14-25(23(28)24(29)30-4-2)21-15-17(26)10-12-19(21)20-13-11-18(27)16-22(20)25/h10-13,15-16H,3-9,14H2,1-2H3.
What are the key properties of ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate?
ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate has a molecular weight of 536.30 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate is sourced from PubChem (CID 126558449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).