ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate

C36H34Br2O7 — CID 169075336

IUPACethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate
SMILESCCOCCCOc1ccc(C2(c3ccc(O)c(C(=O)OCC)c3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1C(=O)OCC
InChIInChI=1S/C36H34Br2O7/c1-4-42-16-7-17-45-33-15-9-23(19-29(33)35(41)44-6-3)36(22-8-14-32(39)28(18-22)34(40)43-5-2)30-20-24(37)10-12-26(30)27-13-11-25(38)21-31(27)36/h8-15,18-21,39H,4-7,16-17H2,1-3H3
InChIKeyLKNNFEQEJCBYFM-UHFFFAOYSA-N
MW738.47 g/mol
LogP8.44
Rot. Bonds12

About ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate

ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate (PubChem CID 169075336) has the molecular formula C36H34Br2O7 and a molecular weight of 738.47 g/mol. Its IUPAC name is ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate
PubChem CID169075336
Molecular FormulaC36H34Br2O7
Molecular Weight738.47 g/mol
Exact Mass736.07
IUPAC Nameethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate
SMILESCCOCCCOc1ccc(C2(c3ccc(O)c(C(=O)OCC)c3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1C(=O)OCC
InChIInChI=1S/C36H34Br2O7/c1-4-42-16-7-17-45-33-15-9-23(19-29(33)35(41)44-6-3)36(22-8-14-32(39)28(18-22)34(40)43-5-2)30-20-24(37)10-12-26(30)27-13-11-25(38)21-31(27)36/h8-15,18-21,39H,4-7,16-17H2,1-3H3
InChIKeyLKNNFEQEJCBYFM-UHFFFAOYSA-N
XLogP8.44
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.47
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate with MolForge

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Related Compounds

ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate
CID 164738608
bis(carbon dioxide);ethyl 5-[2,7-dibromo-9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate;ethyl 5-[9-[3-ethyl-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 159261935
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
ethyl 7-bromo-3-[2-(dimethylamino)ethoxy]naphthalene-2-carboxylate
CID 18476177
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
5-[9-(3-carboxy-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoic acid
CID 59184145
ethyl 2-[(5-bromo-2-hydroxybenzoyl)oxymethyl]furan-3-carboxylate
CID 16525393
ethyl 5-amino-2-(3-fluoropropoxy)benzoate
CID 106955925
methyl 2-(4-aminobutoxy)-5-bromobenzoate
CID 135304434

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate?
The IUPAC name of ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate (CID 169075336) is ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate is CCOCCCOc1ccc(C2(c3ccc(O)c(C(=O)OCC)c3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate?
The InChIKey is LKNNFEQEJCBYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Br2O7/c1-4-42-16-7-17-45-33-15-9-23(19-29(33)35(41)44-6-3)36(22-8-14-32(39)28(18-22)34(40)43-5-2)30-20-24(37)10-12-26(30)27-13-11-25(38)21-31(27)36/h8-15,18-21,39H,4-7,16-17H2,1-3H3.
What are the key properties of ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate?
ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate has a molecular weight of 738.47 g/mol, XLogP of 8.44, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate is sourced from PubChem (CID 169075336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).