5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate

C43H36N2O7 — CID 91607334

IUPAC5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C43H36N2O7/c1-3-32(42(47)51-39-20-12-35(13-21-39)33-8-4-30(27-44)5-9-33)26-29(2)41(46)50-25-24-49-38-18-16-37(17-19-38)43(48)52-40-22-14-36(15-23-40)34-10-6-31(28-45)7-11-34/h4-23,29,32H,3,24-26H2,1-2H3
InChIKeyRSIZXSYSOUXPOO-UHFFFAOYSA-N
MW692.77 g/mol
LogP8.56
Rot. Bonds14

About 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate

5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate (PubChem CID 91607334) has the molecular formula C43H36N2O7 and a molecular weight of 692.77 g/mol. Its IUPAC name is 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
PubChem CID91607334
Molecular FormulaC43H36N2O7
Molecular Weight692.77 g/mol
Exact Mass692.25
IUPAC Name5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C43H36N2O7/c1-3-32(42(47)51-39-20-12-35(13-21-39)33-8-4-30(27-44)5-9-33)26-29(2)41(46)50-25-24-49-38-18-16-37(17-19-38)43(48)52-40-22-14-36(15-23-40)34-10-6-31(28-45)7-11-34/h4-23,29,32H,3,24-26H2,1-2H3
InChIKeyRSIZXSYSOUXPOO-UHFFFAOYSA-N
XLogP8.56
TPSA135.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
CID 58957613
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 158247911
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 155634847
bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate
CID 89086785
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate?
The IUPAC name of 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate (CID 91607334) is 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate is CCC(CC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate?
The InChIKey is RSIZXSYSOUXPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2O7/c1-3-32(42(47)51-39-20-12-35(13-21-39)33-8-4-30(27-44)5-9-33)26-29(2)41(46)50-25-24-49-38-18-16-37(17-19-38)43(48)52-40-22-14-36(15-23-40)34-10-6-31(28-45)7-11-34/h4-23,29,32H,3,24-26H2,1-2H3.
What are the key properties of 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate?
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate has a molecular weight of 692.77 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 91607334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).