1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate

C57H43N3O9 — CID 143609480

IUPAC1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
SMILESCc1ccc(-c2ccc(OC(=O)c3ccc(OCCOC(=O)C(C#N)(CCC(=O)Oc4ccc(-c5ccc(C#N)cc5)cc4)CCC(=O)Oc4ccc(-c5ccc(C#N)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H43N3O9/c1-39-2-8-42(9-3-39)45-18-28-52(29-19-45)69-55(63)48-20-22-49(23-21-48)65-34-35-66-56(64)57(38-60,32-30-53(61)67-50-24-14-46(15-25-50)43-10-4-40(36-58)5-11-43)33-31-54(62)68-51-26-16-47(17-27-51)44-12-6-41(37-59)7-13-44/h2-29H,30-35H2,1H3
InChIKeyXPLLOBBYJJESNI-UHFFFAOYSA-N
MW913.98 g/mol
LogP11.16
Rot. Bonds18

About 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate

1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate (PubChem CID 143609480) has the molecular formula C57H43N3O9 and a molecular weight of 913.98 g/mol. Its IUPAC name is 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
PubChem CID143609480
Molecular FormulaC57H43N3O9
Molecular Weight913.98 g/mol
Exact Mass913.30
IUPAC Name1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
SMILESCc1ccc(-c2ccc(OC(=O)c3ccc(OCCOC(=O)C(C#N)(CCC(=O)Oc4ccc(-c5ccc(C#N)cc5)cc4)CCC(=O)Oc4ccc(-c5ccc(C#N)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H43N3O9/c1-39-2-8-42(9-3-39)45-18-28-52(29-19-45)69-55(63)48-20-22-49(23-21-48)65-34-35-66-56(64)57(38-60,32-30-53(61)67-50-24-14-46(15-25-50)43-10-4-40(36-58)5-11-43)33-31-54(62)68-51-26-16-47(17-27-51)44-12-6-41(37-59)7-13-44/h2-29H,30-35H2,1H3
InChIKeyXPLLOBBYJJESNI-UHFFFAOYSA-N
XLogP11.16
TPSA185.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.98
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
CID 59253767
bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate
CID 89086785
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate
CID 143609444
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid
CID 160881564
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428

Frequently Asked Questions

What is the IUPAC name of 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate?
The IUPAC name of 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate (CID 143609480) is 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate is Cc1ccc(-c2ccc(OC(=O)c3ccc(OCCOC(=O)C(C#N)(CCC(=O)Oc4ccc(-c5ccc(C#N)cc5)cc4)CCC(=O)Oc4ccc(-c5ccc(C#N)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate?
The InChIKey is XPLLOBBYJJESNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43N3O9/c1-39-2-8-42(9-3-39)45-18-28-52(29-19-45)69-55(63)48-20-22-49(23-21-48)65-34-35-66-56(64)57(38-60,32-30-53(61)67-50-24-14-46(15-25-50)43-10-4-40(36-58)5-11-43)33-31-54(62)68-51-26-16-47(17-27-51)44-12-6-41(37-59)7-13-44/h2-29H,30-35H2,1H3.
What are the key properties of 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate?
1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate has a molecular weight of 913.98 g/mol, XLogP of 11.16, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate is sourced from PubChem (CID 143609480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).