[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate

C114H186N4O12 — CID 101463030

IUPAC[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3nnc(-c4nnc(-c5ccc(OC(=O)c6cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c6)cc5)o4)o3)cc2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C114H186N4O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-87-121-103-93-99(94-104(122-88-74-68-62-56-50-44-38-32-26-20-14-8-2)107(103)125-91-77-71-65-59-53-47-41-35-29-23-17-11-5)113(119)127-101-83-79-97(80-84-101)109-115-117-111(129-109)112-118-116-110(130-112)98-81-85-102(86-82-98)128-114(120)100-95-105(123-89-75-69-63-57-51-45-39-33-27-21-15-9-3)108(126-92-78-72-66-60-54-48-42-36-30-24-18-12-6)106(96-100)124-90-76-70-64-58-52-46-40-34-28-22-16-10-4/h79-86,93-96H,7-78,87-92H2,1-6H3
InChIKeyMNECHFVJFWOJAD-UHFFFAOYSA-N
MW1804.76 g/mol
LogP36.37
Rot. Bonds91

About [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate

[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate (PubChem CID 101463030) has the molecular formula C114H186N4O12 and a molecular weight of 1804.76 g/mol. Its IUPAC name is [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate.

Molecular Properties

Compound Name[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
PubChem CID101463030
Molecular FormulaC114H186N4O12
Molecular Weight1804.76 g/mol
Exact Mass1803.41
IUPAC Name[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3nnc(-c4nnc(-c5ccc(OC(=O)c6cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c6)cc5)o4)o3)cc2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C114H186N4O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-87-121-103-93-99(94-104(122-88-74-68-62-56-50-44-38-32-26-20-14-8-2)107(103)125-91-77-71-65-59-53-47-41-35-29-23-17-11-5)113(119)127-101-83-79-97(80-84-101)109-115-117-111(129-109)112-118-116-110(130-112)98-81-85-102(86-82-98)128-114(120)100-95-105(123-89-75-69-63-57-51-45-39-33-27-21-15-9-3)108(126-92-78-72-66-60-54-48-42-36-30-24-18-12-6)106(96-100)124-90-76-70-64-58-52-46-40-34-28-22-16-10-4/h79-86,93-96H,7-78,87-92H2,1-6H3
InChIKeyMNECHFVJFWOJAD-UHFFFAOYSA-N
XLogP36.37
TPSA185.82 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds91
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.76
LogP ≤ 536.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate with MolForge

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Related Compounds

[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
[4-(4-hydroxyphenyl)phenyl] 3,4,5-tri(tetradecoxy)benzoate
CID 102089189
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
tris[4-[5-(3,4,5-tridodecoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl] benzene-1,3,5-tricarboxylate
CID 132609413
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 23129603
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909

Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate?
The IUPAC name of [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate (CID 101463030) is [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate.
What is the SMILES notation for [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate?
The canonical SMILES for [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate is CCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3nnc(-c4nnc(-c5ccc(OC(=O)c6cc(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCC)c6)cc5)o4)o3)cc2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC.
What is the InChIKey of [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate?
The InChIKey is MNECHFVJFWOJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H186N4O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-87-121-103-93-99(94-104(122-88-74-68-62-56-50-44-38-32-26-20-14-8-2)107(103)125-91-77-71-65-59-53-47-41-35-29-23-17-11-5)113(119)127-101-83-79-97(80-84-101)109-115-117-111(129-109)112-118-116-110(130-112)98-81-85-102(86-82-98)128-114(120)100-95-105(123-89-75-69-63-57-51-45-39-33-27-21-15-9-3)108(126-92-78-72-66-60-54-48-42-36-30-24-18-12-6)106(96-100)124-90-76-70-64-58-52-46-40-34-28-22-16-10-4/h79-86,93-96H,7-78,87-92H2,1-6H3.
What are the key properties of [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate?
[4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate has a molecular weight of 1804.76 g/mol, XLogP of 36.37, 91 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-[4-[3,4,5-tri(tetradecoxy)benzoyl]oxyphenyl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl] 3,4,5-tri(tetradecoxy)benzoate is sourced from PubChem (CID 101463030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).