7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate

C56H68O7 — CID 102091630

IUPAC7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCCOC(=O)c4ccc(-c5ccc(CCCCCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H68O7/c1-3-5-7-9-10-13-17-21-45-24-36-52(37-25-45)62-56(59)50-34-40-53(41-35-50)63-55(58)49-32-38-51(39-33-49)60-42-18-14-11-15-19-43-61-54(57)48-30-28-47(29-31-48)46-26-22-44(23-27-46)20-16-12-8-6-4-2/h22-41H,3-21,42-43H2,1-2H3
InChIKeyOXZLSYHTNMNVMH-UHFFFAOYSA-N
MW853.15 g/mol
LogP14.78
Rot. Bonds29

About 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate

7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate (PubChem CID 102091630) has the molecular formula C56H68O7 and a molecular weight of 853.15 g/mol. Its IUPAC name is 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Name7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
PubChem CID102091630
Molecular FormulaC56H68O7
Molecular Weight853.15 g/mol
Exact Mass852.50
IUPAC Name7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCCOC(=O)c4ccc(-c5ccc(CCCCCCC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H68O7/c1-3-5-7-9-10-13-17-21-45-24-36-52(37-25-45)62-56(59)50-34-40-53(41-35-50)63-55(58)49-32-38-51(39-33-49)60-42-18-14-11-15-19-43-61-54(57)48-30-28-47(29-31-48)46-26-22-44(23-27-46)20-16-12-8-6-4-2/h22-41H,3-21,42-43H2,1-2H3
InChIKeyOXZLSYHTNMNVMH-UHFFFAOYSA-N
XLogP14.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.15
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate with MolForge

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Related Compounds

(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate?
The IUPAC name of 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate (CID 102091630) is 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate.
What is the SMILES notation for 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate?
The canonical SMILES for 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate is CCCCCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCCOC(=O)c4ccc(-c5ccc(CCCCCCC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate?
The InChIKey is OXZLSYHTNMNVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68O7/c1-3-5-7-9-10-13-17-21-45-24-36-52(37-25-45)62-56(59)50-34-40-53(41-35-50)63-55(58)49-32-38-51(39-33-49)60-42-18-14-11-15-19-43-61-54(57)48-30-28-47(29-31-48)46-26-22-44(23-27-46)20-16-12-8-6-4-2/h22-41H,3-21,42-43H2,1-2H3.
What are the key properties of 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate?
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate has a molecular weight of 853.15 g/mol, XLogP of 14.78, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 102091630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).