2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid

C66H64F2O12 — CID 59956969

IUPAC2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccccc2C(=O)O)c1CCC(C)CCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C66H64F2O12/c1-4-43-38-53(45-24-28-47(67)29-25-45)55(69)40-63(43)77-36-12-34-75-57-18-10-20-59(79-61-16-8-6-14-51(61)65(71)72)49(57)32-22-42(3)23-33-50-58(19-11-21-60(50)80-62-17-9-7-15-52(62)66(73)74)76-35-13-37-78-64-41-56(70)54(39-44(64)5-2)46-26-30-48(68)31-27-46/h6-11,14-21,24-31,38-42,69-70H,4-5,12-13,22-23,32-37H2,1-3H3,(H,71,72)(H,73,74)
InChIKeyGWXWKNXZYLDWEC-UHFFFAOYSA-N
MW1087.22 g/mol
LogP15.71
Rot. Bonds28

About 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid

2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid (PubChem CID 59956969) has the molecular formula C66H64F2O12 and a molecular weight of 1087.22 g/mol. Its IUPAC name is 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
PubChem CID59956969
Molecular FormulaC66H64F2O12
Molecular Weight1087.22 g/mol
Exact Mass1086.44
IUPAC Name2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccccc2C(=O)O)c1CCC(C)CCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChIInChI=1S/C66H64F2O12/c1-4-43-38-53(45-24-28-47(67)29-25-45)55(69)40-63(43)77-36-12-34-75-57-18-10-20-59(79-61-16-8-6-14-51(61)65(71)72)49(57)32-22-42(3)23-33-50-58(19-11-21-60(50)80-62-17-9-7-15-52(62)66(73)74)76-35-13-37-78-64-41-56(70)54(39-44(64)5-2)46-26-30-48(68)31-27-46/h6-11,14-21,24-31,38-42,69-70H,4-5,12-13,22-23,32-37H2,1-3H3,(H,71,72)(H,73,74)
InChIKeyGWXWKNXZYLDWEC-UHFFFAOYSA-N
XLogP15.71
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.22
LogP ≤ 515.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The IUPAC name of 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid (CID 59956969) is 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid.
What is the SMILES notation for 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The canonical SMILES for 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(Oc2ccccc2C(=O)O)c1CCC(C)CCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
The InChIKey is GWXWKNXZYLDWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64F2O12/c1-4-43-38-53(45-24-28-47(67)29-25-45)55(69)40-63(43)77-36-12-34-75-57-18-10-20-59(79-61-16-8-6-14-51(61)65(71)72)49(57)32-22-42(3)23-33-50-58(19-11-21-60(50)80-62-17-9-7-15-52(62)66(73)74)76-35-13-37-78-64-41-56(70)54(39-44(64)5-2)46-26-30-48(68)31-27-46/h6-11,14-21,24-31,38-42,69-70H,4-5,12-13,22-23,32-37H2,1-3H3,(H,71,72)(H,73,74).
What are the key properties of 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid?
2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid has a molecular weight of 1087.22 g/mol, XLogP of 15.71, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-(2-carboxyphenoxy)-6-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]-3-methylpentyl]-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid is sourced from PubChem (CID 59956969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).