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

C30H23F2N3O5 — CID 58032240

IUPAC[2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3F)OC=O)o2)cc1
InChIInChI=1S/C30H23F2N3O5/c1-17-3-7-19(8-4-17)23-13-14-24(39-23)29(37)33-25(38-16-36)15-21-11-12-22(27(32)26(21)31)28-34-30(40-35-28)20-9-5-18(2)6-10-20/h3-14,16,25H,15H2,1-2H3,(H,33,37)
InChIKeyBSZRLOHCODCXFK-UHFFFAOYSA-N
MW543.53 g/mol
LogP6.03
Rot. Bonds9

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

[2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate (PubChem CID 58032240) has the molecular formula C30H23F2N3O5 and a molecular weight of 543.53 g/mol. Its IUPAC name is [2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate.

Molecular Properties

Compound Name[2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate
PubChem CID58032240
Molecular FormulaC30H23F2N3O5
Molecular Weight543.53 g/mol
Exact Mass543.16
IUPAC Name[2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate
SMILESCc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3F)OC=O)o2)cc1
InChIInChI=1S/C30H23F2N3O5/c1-17-3-7-19(8-4-17)23-13-14-24(39-23)29(37)33-25(38-16-36)15-21-11-12-22(27(32)26(21)31)28-34-30(40-35-28)20-9-5-18(2)6-10-20/h3-14,16,25H,15H2,1-2H3,(H,33,37)
InChIKeyBSZRLOHCODCXFK-UHFFFAOYSA-N
XLogP6.03
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 56.03
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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Related Compounds

N-[(2R)-1-[4-[3-[3-fluoro-4-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44374397
N-{1-[3-(4-Tert-butylphenyl)-1,2,4-oxadiazol-5-YL]ethyl}furan-2-carboxamide
CID 6459151
N-[(2R)-1-[4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44373711
N-[(2R)-1-[4-[3-[3-fluoro-4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44373905
N-(furan-2-ylmethyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 1964348
N-(furan-2-ylmethyl)-4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 3160372
N-{1-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-YL]ethyl}furan-2-carboxamide
CID 6460290
N-cyclopropyl-4-[[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]benzamide
CID 34944234
N-[(2R)-1-[4-[3-[4-[5-(cyclohexylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44373934
N-[(2R)-1-[4-[3-[4-(5-benzyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44374109
N-[(2R)-1-[4-[3-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-3-fluorophenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 44374123
(S)-benzyl 1-(5-(4-((2-(4-fluorophenoxy)ethyl)carbamoyl)benzyl)-1,2,4-oxadiazol-3-yl)-6-amino-1-oxohexan-2-ylcarbamate
CID 44414332

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate?
The IUPAC name of [2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate (CID 58032240) is [2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate.
What is the SMILES notation for [2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate?
The canonical SMILES for [2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(C)cc5)n4)c(F)c3F)OC=O)o2)cc1.
What is the InChIKey of [2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate?
The InChIKey is BSZRLOHCODCXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N3O5/c1-17-3-7-19(8-4-17)23-13-14-24(39-23)29(37)33-25(38-16-36)15-21-11-12-22(27(32)26(21)31)28-34-30(40-35-28)20-9-5-18(2)6-10-20/h3-14,16,25H,15H2,1-2H3,(H,33,37).
What are the key properties of [2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate?
[2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate has a molecular weight of 543.53 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-difluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-[[5-(4-methylphenyl)furan-2-carbonyl]amino]ethyl] formate is sourced from PubChem (CID 58032240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).