ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate

C31H40Br2O3 — CID 126559622

IUPACethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate
SMILESCCCCCCC(CCCCCC)CC1(C(=O)C(=O)OCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C31H40Br2O3/c1-4-7-9-11-13-22(14-12-10-8-5-2)21-31(29(34)30(35)36-6-3)27-19-23(32)15-17-25(27)26-18-16-24(33)20-28(26)31/h15-20,22H,4-14,21H2,1-3H3
InChIKeyDXZIFMDCXRESBE-UHFFFAOYSA-N
MW620.47 g/mol
LogP9.56
Rot. Bonds15

About ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate

ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate (PubChem CID 126559622) has the molecular formula C31H40Br2O3 and a molecular weight of 620.47 g/mol. Its IUPAC name is ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate
PubChem CID126559622
Molecular FormulaC31H40Br2O3
Molecular Weight620.47 g/mol
Exact Mass618.13
IUPAC Nameethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate
SMILESCCCCCCC(CCCCCC)CC1(C(=O)C(=O)OCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C31H40Br2O3/c1-4-7-9-11-13-22(14-12-10-8-5-2)21-31(29(34)30(35)36-6-3)27-19-23(32)15-17-25(27)26-18-16-24(33)20-28(26)31/h15-20,22H,4-14,21H2,1-3H3
InChIKeyDXZIFMDCXRESBE-UHFFFAOYSA-N
XLogP9.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.47
LogP ≤ 59.56
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-octylfluoren-9-yl)-2-oxoacetate
CID 126558449
7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine
CID 141406321
2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene
CID 101119414
ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
CID 122396592
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
3,8-dibromo-6,6-dioctylbenzo[c]chromene
CID 58827673
1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol
CID 121444123
2,7-dibromo-9-iodo-9-octylfluorene
CID 138531843
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
2-ethyltridecyl 9-(methoxymethyl)fluorene-9-carboxylate
CID 90408527
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate (CID 126559622) is ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate is CCCCCCC(CCCCCC)CC1(C(=O)C(=O)OCC)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate?
The InChIKey is DXZIFMDCXRESBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Br2O3/c1-4-7-9-11-13-22(14-12-10-8-5-2)21-31(29(34)30(35)36-6-3)27-19-23(32)15-17-25(27)26-18-16-24(33)20-28(26)31/h15-20,22H,4-14,21H2,1-3H3.
What are the key properties of ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate?
ethyl 2-[2,7-dibromo-9-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate has a molecular weight of 620.47 g/mol, XLogP of 9.56, 15 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-(2-hexyloctyl)fluoren-9-yl]-2-oxoacetate is sourced from PubChem (CID 126559622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).