[7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate

C64H100N2O4 — CID 10701105

IUPAC[7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate
SMILESCCCCCCCCCCc1cnc2c(OC(C)=O)c(CCc3cc(CCCCCCCCCC)c4cc(CCCCCCCCCC)cnc4c3OC(C)=O)cc(CCCCCCCCCC)c2c1
InChIInChI=1S/C64H100N2O4/c1-7-11-15-19-23-27-31-35-39-53-45-59-55(41-37-33-29-25-21-17-13-9-3)47-57(63(69-51(5)67)61(59)65-49-53)43-44-58-48-56(42-38-34-30-26-22-18-14-10-4)60-46-54(40-36-32-28-24-20-16-12-8-2)50-66-62(60)64(58)70-52(6)68/h45-50H,7-44H2,1-6H3
InChIKeyBPWFBNNJECNAHH-UHFFFAOYSA-N
MW961.51 g/mol
LogP19.15
Rot. Bonds41

About [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate

[7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate (PubChem CID 10701105) has the molecular formula C64H100N2O4 and a molecular weight of 961.51 g/mol. Its IUPAC name is [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate.

Molecular Properties

Compound Name[7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate
PubChem CID10701105
Molecular FormulaC64H100N2O4
Molecular Weight961.51 g/mol
Exact Mass960.77
IUPAC Name[7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate
SMILESCCCCCCCCCCc1cnc2c(OC(C)=O)c(CCc3cc(CCCCCCCCCC)c4cc(CCCCCCCCCC)cnc4c3OC(C)=O)cc(CCCCCCCCCC)c2c1
InChIInChI=1S/C64H100N2O4/c1-7-11-15-19-23-27-31-35-39-53-45-59-55(41-37-33-29-25-21-17-13-9-3)47-57(63(69-51(5)67)61(59)65-49-53)43-44-58-48-56(42-38-34-30-26-22-18-14-10-4)60-46-54(40-36-32-28-24-20-16-12-8-2)50-66-62(60)64(58)70-52(6)68/h45-50H,7-44H2,1-6H3
InChIKeyBPWFBNNJECNAHH-UHFFFAOYSA-N
XLogP19.15
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.51
LogP ≤ 519.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
(4-decylphenyl) acetate
CID 57064765
(6-octylnaphthalen-2-yl) acetate
CID 23026286
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
3-pentyl-2,5-dipropylpyridine
CID 174744841
2-octyl-4-(5-pentyl-2-pyridinyl)benzoate
CID 19867210
4-docosylpyridine-2-carboxylic acid
CID 174759337
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
(4-hydroxy-2-methoxy-6-pentadec-10-enylphenyl) acetate
CID 72681631
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482

Frequently Asked Questions

What is the IUPAC name of [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate?
The IUPAC name of [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate (CID 10701105) is [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate.
What is the SMILES notation for [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate?
The canonical SMILES for [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate is CCCCCCCCCCc1cnc2c(OC(C)=O)c(CCc3cc(CCCCCCCCCC)c4cc(CCCCCCCCCC)cnc4c3OC(C)=O)cc(CCCCCCCCCC)c2c1.
What is the InChIKey of [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate?
The InChIKey is BPWFBNNJECNAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100N2O4/c1-7-11-15-19-23-27-31-35-39-53-45-59-55(41-37-33-29-25-21-17-13-9-3)47-57(63(69-51(5)67)61(59)65-49-53)43-44-58-48-56(42-38-34-30-26-22-18-14-10-4)60-46-54(40-36-32-28-24-20-16-12-8-2)50-66-62(60)64(58)70-52(6)68/h45-50H,7-44H2,1-6H3.
What are the key properties of [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate?
[7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate has a molecular weight of 961.51 g/mol, XLogP of 19.15, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(8-acetyloxy-3,5-didecylquinolin-7-yl)ethyl]-3,5-didecylquinolin-8-yl] acetate is sourced from PubChem (CID 10701105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).