[4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate

C51H61NO6 — CID 101367503

IUPAC[4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCc3cccc(CCc4ccc(OC(=O)c5ccc(OCCCCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H61NO6/c1-3-5-7-9-11-13-38-55-46-34-24-42(25-35-46)50(53)57-48-30-20-40(21-31-48)18-28-44-16-15-17-45(52-44)29-19-41-22-32-49(33-23-41)58-51(54)43-26-36-47(37-27-43)56-39-14-12-10-8-6-4-2/h15-17,20-27,30-37H,3-14,18-19,28-29,38-39H2,1-2H3
InChIKeyPXXQKHHMPPSMSF-UHFFFAOYSA-N
MW784.05 g/mol
LogP12.57
Rot. Bonds26

About [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate

[4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate (PubChem CID 101367503) has the molecular formula C51H61NO6 and a molecular weight of 784.05 g/mol. Its IUPAC name is [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate
PubChem CID101367503
Molecular FormulaC51H61NO6
Molecular Weight784.05 g/mol
Exact Mass783.45
IUPAC Name[4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCc3cccc(CCc4ccc(OC(=O)c5ccc(OCCCCCCCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C51H61NO6/c1-3-5-7-9-11-13-38-55-46-34-24-42(25-35-46)50(53)57-48-30-20-40(21-31-48)18-28-44-16-15-17-45(52-44)29-19-41-22-32-49(33-23-41)58-51(54)43-26-36-47(37-27-43)56-39-14-12-10-8-6-4-2/h15-17,20-27,30-37H,3-14,18-19,28-29,38-39H2,1-2H3
InChIKeyPXXQKHHMPPSMSF-UHFFFAOYSA-N
XLogP12.57
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.05
LogP ≤ 512.57
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 [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate with MolForge

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Related Compounds

(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-decoxyphenyl) 4-(2-pentoxyethyl)benzoate
CID 67807644

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate (CID 101367503) is [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(CCc3cccc(CCc4ccc(OC(=O)c5ccc(OCCCCCCCC)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate?
The InChIKey is PXXQKHHMPPSMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61NO6/c1-3-5-7-9-11-13-38-55-46-34-24-42(25-35-46)50(53)57-48-30-20-40(21-31-48)18-28-44-16-15-17-45(52-44)29-19-41-22-32-49(33-23-41)58-51(54)43-26-36-47(37-27-43)56-39-14-12-10-8-6-4-2/h15-17,20-27,30-37H,3-14,18-19,28-29,38-39H2,1-2H3.
What are the key properties of [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate?
[4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate has a molecular weight of 784.05 g/mol, XLogP of 12.57, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[2-[4-(4-octoxybenzoyl)oxyphenyl]ethyl]-2-pyridinyl]ethyl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 101367503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).