bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate

C53H43N3O10 — CID 89086785

IUPACbis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate
SMILESCC(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C53H43N3O10/c1-53(36-56,28-26-49(57)63-32-30-61-45-18-14-43(15-19-45)51(59)65-47-22-10-41(11-23-47)39-6-2-37(34-54)3-7-39)29-27-50(58)64-33-31-62-46-20-16-44(17-21-46)52(60)66-48-24-12-42(13-25-48)40-8-4-38(35-55)5-9-40/h2-25H,26-33H2,1H3
InChIKeyWKRFIFHRLHVRMX-UHFFFAOYSA-N
MW881.94 g/mol
LogP9.84
Rot. Bonds20

About bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate

bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate (PubChem CID 89086785) has the molecular formula C53H43N3O10 and a molecular weight of 881.94 g/mol. Its IUPAC name is bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate.

Molecular Properties

Compound Namebis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate
PubChem CID89086785
Molecular FormulaC53H43N3O10
Molecular Weight881.94 g/mol
Exact Mass881.29
IUPAC Namebis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate
SMILESCC(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C53H43N3O10/c1-53(36-56,28-26-49(57)63-32-30-61-45-18-14-43(15-19-45)51(59)65-47-22-10-41(11-23-47)39-6-2-37(34-54)3-7-39)29-27-50(58)64-33-31-62-46-20-16-44(17-21-46)52(60)66-48-24-12-42(13-25-48)40-8-4-38(35-55)5-9-40/h2-25H,26-33H2,1H3
InChIKeyWKRFIFHRLHVRMX-UHFFFAOYSA-N
XLogP9.84
TPSA195.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.94
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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,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
2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate
CID 143609444
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
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
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
CID 102100017
[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 bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate?
The IUPAC name of bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate (CID 89086785) is bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate.
What is the SMILES notation for bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate?
The canonical SMILES for bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate is CC(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate?
The InChIKey is WKRFIFHRLHVRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N3O10/c1-53(36-56,28-26-49(57)63-32-30-61-45-18-14-43(15-19-45)51(59)65-47-22-10-41(11-23-47)39-6-2-37(34-54)3-7-39)29-27-50(58)64-33-31-62-46-20-16-44(17-21-46)52(60)66-48-24-12-42(13-25-48)40-8-4-38(35-55)5-9-40/h2-25H,26-33H2,1H3.
What are the key properties of bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate?
bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate has a molecular weight of 881.94 g/mol, XLogP of 9.84, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate is sourced from PubChem (CID 89086785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).