ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate

C29H36Br2O4 — CID 122396592

IUPACethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
SMILESCCOC(=O)CCCCCC1(CCCCCC(=O)OCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C29H36Br2O4/c1-3-34-27(32)11-7-5-9-17-29(18-10-6-8-12-28(33)35-4-2)25-19-21(30)13-15-23(25)24-16-14-22(31)20-26(24)29/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyIZXLEYLKMNBJOJ-UHFFFAOYSA-N
MW608.41 g/mol
LogP8.51
Rot. Bonds14

About ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate

ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate (PubChem CID 122396592) has the molecular formula C29H36Br2O4 and a molecular weight of 608.41 g/mol. Its IUPAC name is ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
PubChem CID122396592
Molecular FormulaC29H36Br2O4
Molecular Weight608.41 g/mol
Exact Mass606.10
IUPAC Nameethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
SMILESCCOC(=O)CCCCCC1(CCCCCC(=O)OCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C29H36Br2O4/c1-3-34-27(32)11-7-5-9-17-29(18-10-6-8-12-28(33)35-4-2)25-19-21(30)13-15-23(25)24-16-14-22(31)20-26(24)29/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyIZXLEYLKMNBJOJ-UHFFFAOYSA-N
XLogP8.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.41
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate with MolForge

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Related Compounds

ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate
CID 171591073
2,7-dibromo-9,9-bis(6-bromohexyl)fluorene;ethane
CID 143104175
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione
CID 21044167
2,7-dibromo-9,9-bis(8-bromooctyl)fluorene
CID 58274129
6-[2,7-dibromo-9-(6-hydroxyhexyl)fluoren-9-yl]hexan-1-ol
CID 86231316
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
ethyl 2-(2,7-dibromo-9-octylfluoren-9-yl)-2-oxoacetate
CID 126558449
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
2-bromo-9,9-dihexylfluorene
CID 18674600
3-[2,7-dibromo-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]propyl prop-2-enoate
CID 86606152

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate?
The IUPAC name of ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate (CID 122396592) is ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate.
What is the SMILES notation for ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate?
The canonical SMILES for ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate is CCOC(=O)CCCCCC1(CCCCCC(=O)OCC)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate?
The InChIKey is IZXLEYLKMNBJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Br2O4/c1-3-34-27(32)11-7-5-9-17-29(18-10-6-8-12-28(33)35-4-2)25-19-21(30)13-15-23(25)24-16-14-22(31)20-26(24)29/h13-16,19-20H,3-12,17-18H2,1-2H3.
What are the key properties of ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate?
ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate has a molecular weight of 608.41 g/mol, XLogP of 8.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate is sourced from PubChem (CID 122396592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).