ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate

C47H58O12 — CID 58078177

IUPACethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate
SMILESCCOC(=O)c1cc(C2(c3ccc(OCCOCCOCCOC)c(C(=O)OCC)c3)c3cc(C)ccc3-c3ccc(C)cc32)ccc1COCCOCCOCCO
InChIInChI=1S/C47H58O12/c1-6-57-45(49)40-30-36(11-10-35(40)32-56-25-24-54-21-20-52-17-16-48)47(42-28-33(3)8-13-38(42)39-14-9-34(4)29-43(39)47)37-12-15-44(41(31-37)46(50)58-7-2)59-27-26-55-23-22-53-19-18-51-5/h8-15,28-31,48H,6-7,16-27,32H2,1-5H3
InChIKeyNRWQGFFMBRGAOX-UHFFFAOYSA-N
MW814.97 g/mol
LogP6.62
Rot. Bonds26

About ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate

ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate (PubChem CID 58078177) has the molecular formula C47H58O12 and a molecular weight of 814.97 g/mol. Its IUPAC name is ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate
PubChem CID58078177
Molecular FormulaC47H58O12
Molecular Weight814.97 g/mol
Exact Mass814.39
IUPAC Nameethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate
SMILESCCOC(=O)c1cc(C2(c3ccc(OCCOCCOCCOC)c(C(=O)OCC)c3)c3cc(C)ccc3-c3ccc(C)cc32)ccc1COCCOCCOCCO
InChIInChI=1S/C47H58O12/c1-6-57-45(49)40-30-36(11-10-35(40)32-56-25-24-54-21-20-52-17-16-48)47(42-28-33(3)8-13-38(42)39-14-9-34(4)29-43(39)47)37-12-15-44(41(31-37)46(50)58-7-2)59-27-26-55-23-22-53-19-18-51-5/h8-15,28-31,48H,6-7,16-27,32H2,1-5H3
InChIKeyNRWQGFFMBRGAOX-UHFFFAOYSA-N
XLogP6.62
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.97
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate?
The IUPAC name of ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate (CID 58078177) is ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate.
What is the SMILES notation for ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate?
The canonical SMILES for ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate is CCOC(=O)c1cc(C2(c3ccc(OCCOCCOCCOC)c(C(=O)OCC)c3)c3cc(C)ccc3-c3ccc(C)cc32)ccc1COCCOCCOCCO.
What is the InChIKey of ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate?
The InChIKey is NRWQGFFMBRGAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58O12/c1-6-57-45(49)40-30-36(11-10-35(40)32-56-25-24-54-21-20-52-17-16-48)47(42-28-33(3)8-13-38(42)39-14-9-34(4)29-43(39)47)37-12-15-44(41(31-37)46(50)58-7-2)59-27-26-55-23-22-53-19-18-51-5/h8-15,28-31,48H,6-7,16-27,32H2,1-5H3.
What are the key properties of ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate?
ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate has a molecular weight of 814.97 g/mol, XLogP of 6.62, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[9-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate is sourced from PubChem (CID 58078177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).