[2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate

C31H26FN3O5 — CID 58032264

IUPAC[2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5C)n4)c(F)c3)OC=O)o2)cc1
InChIInChI=1S/C31H26FN3O5/c1-18-4-8-22(9-5-18)26-12-13-27(39-26)30(37)33-28(38-17-36)16-21-7-11-24(25(32)15-21)29-34-31(40-35-29)23-10-6-19(2)14-20(23)3/h4-15,17,28H,16H2,1-3H3,(H,33,37)
InChIKeyWKSCXJZNPLFJHV-UHFFFAOYSA-N
MW539.56 g/mol
LogP6.20
Rot. Bonds9

About [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate

[2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate (PubChem CID 58032264) has the molecular formula C31H26FN3O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate.

Molecular Properties

Compound Name[2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate
PubChem CID58032264
Molecular FormulaC31H26FN3O5
Molecular Weight539.56 g/mol
Exact Mass539.19
IUPAC Name[2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5C)n4)c(F)c3)OC=O)o2)cc1
InChIInChI=1S/C31H26FN3O5/c1-18-4-8-22(9-5-18)26-12-13-27(39-26)30(37)33-28(38-17-36)16-21-7-11-24(25(32)15-21)29-34-31(40-35-29)23-10-6-19(2)14-20(23)3/h4-15,17,28H,16H2,1-3H3,(H,33,37)
InChIKeyWKSCXJZNPLFJHV-UHFFFAOYSA-N
XLogP6.20
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate?
The IUPAC name of [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate (CID 58032264) is [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate.
What is the SMILES notation for [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate?
The canonical SMILES for [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5C)n4)c(F)c3)OC=O)o2)cc1.
What is the InChIKey of [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate?
The InChIKey is WKSCXJZNPLFJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O5/c1-18-4-8-22(9-5-18)26-12-13-27(39-26)30(37)33-28(38-17-36)16-21-7-11-24(25(32)15-21)29-34-31(40-35-29)23-10-6-19(2)14-20(23)3/h4-15,17,28H,16H2,1-3H3,(H,33,37).
What are the key properties of [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate?
[2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate has a molecular weight of 539.56 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate is sourced from PubChem (CID 58032264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).