4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate

C38H33NO10 — CID 168764558

IUPAC4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)C(=O)OCCOC(=O)CCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H33NO10/c1-3-25(2)36(42)46-23-22-45-34(40)20-21-35(41)47-31-16-10-29(11-17-31)37(43)49-33-18-12-30(13-19-33)38(44)48-32-14-8-28(9-15-32)27-6-4-26(24-39)5-7-27/h4-19,25H,3,20-23H2,1-2H3
InChIKeyGPVCZOGXAFJZSP-UHFFFAOYSA-N
MW663.68 g/mol
LogP6.48
Rot. Bonds14

About 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate

4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate (PubChem CID 168764558) has the molecular formula C38H33NO10 and a molecular weight of 663.68 g/mol. Its IUPAC name is 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
PubChem CID168764558
Molecular FormulaC38H33NO10
Molecular Weight663.68 g/mol
Exact Mass663.21
IUPAC Name4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
SMILESCCC(C)C(=O)OCCOC(=O)CCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H33NO10/c1-3-25(2)36(42)46-23-22-45-34(40)20-21-35(41)47-31-16-10-29(11-17-31)37(43)49-33-18-12-30(13-19-33)38(44)48-32-14-8-28(9-15-32)27-6-4-26(24-39)5-7-27/h4-19,25H,3,20-23H2,1-2H3
InChIKeyGPVCZOGXAFJZSP-UHFFFAOYSA-N
XLogP6.48
TPSA155.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.68
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate with MolForge

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Related Compounds

5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
CID 58957613
[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-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate
CID 89086785
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 155634847
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate (CID 168764558) is 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate is CCC(C)C(=O)OCCOC(=O)CCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
The InChIKey is GPVCZOGXAFJZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO10/c1-3-25(2)36(42)46-23-22-45-34(40)20-21-35(41)47-31-16-10-29(11-17-31)37(43)49-33-18-12-30(13-19-33)38(44)48-32-14-8-28(9-15-32)27-6-4-26(24-39)5-7-27/h4-19,25H,3,20-23H2,1-2H3.
What are the key properties of 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate?
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate has a molecular weight of 663.68 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate is sourced from PubChem (CID 168764558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).