[4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate

C33H45FN2O4 — CID 23129603

IUPAC[4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
SMILESCCCCCCCCCCc1nnc(-c2ccc(OC(=O)c3ccc(OCCCCCCCC)c(F)c3)cc2)o1
InChIInChI=1S/C33H45FN2O4/c1-3-5-7-9-11-12-13-15-17-31-35-36-32(40-31)26-18-21-28(22-19-26)39-33(37)27-20-23-30(29(34)25-27)38-24-16-14-10-8-6-4-2/h18-23,25H,3-17,24H2,1-2H3
InChIKeyZNYXCCRWIMXFNY-UHFFFAOYSA-N
MW552.73 g/mol
LogP9.52
Rot. Bonds20

About [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate

[4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate (PubChem CID 23129603) has the molecular formula C33H45FN2O4 and a molecular weight of 552.73 g/mol. Its IUPAC name is [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate.

Molecular Properties

Compound Name[4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
PubChem CID23129603
Molecular FormulaC33H45FN2O4
Molecular Weight552.73 g/mol
Exact Mass552.34
IUPAC Name[4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
SMILESCCCCCCCCCCc1nnc(-c2ccc(OC(=O)c3ccc(OCCCCCCCC)c(F)c3)cc2)o1
InChIInChI=1S/C33H45FN2O4/c1-3-5-7-9-11-12-13-15-17-31-35-36-32(40-31)26-18-21-28(22-19-26)39-33(37)27-20-23-30(29(34)25-27)38-24-16-14-10-8-6-4-2/h18-23,25H,3-17,24H2,1-2H3
InChIKeyZNYXCCRWIMXFNY-UHFFFAOYSA-N
XLogP9.52
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 59.52
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'}

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Related Compounds

[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
CID 21247031
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
[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
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391

Frequently Asked Questions

What is the IUPAC name of [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate?
The IUPAC name of [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate (CID 23129603) is [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate.
What is the SMILES notation for [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate?
The canonical SMILES for [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate is CCCCCCCCCCc1nnc(-c2ccc(OC(=O)c3ccc(OCCCCCCCC)c(F)c3)cc2)o1.
What is the InChIKey of [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate?
The InChIKey is ZNYXCCRWIMXFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN2O4/c1-3-5-7-9-11-12-13-15-17-31-35-36-32(40-31)26-18-21-28(22-19-26)39-33(37)27-20-23-30(29(34)25-27)38-24-16-14-10-8-6-4-2/h18-23,25H,3-17,24H2,1-2H3.
What are the key properties of [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate?
[4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate has a molecular weight of 552.73 g/mol, XLogP of 9.52, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decyl-1,3,4-oxadiazol-2-yl)phenyl] 3-fluoro-4-octoxybenzoate is sourced from PubChem (CID 23129603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).