2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide

C23H16ClF2N3O4 — CID 39854105

IUPAC2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide
SMILESCOc1ccc(-c2nc(-c3cccc(NC(=O)c4cc(F)c(F)cc4Cl)c3)no2)cc1OC
InChIInChI=1S/C23H16ClF2N3O4/c1-31-19-7-6-13(9-20(19)32-2)23-28-21(29-33-23)12-4-3-5-14(8-12)27-22(30)15-10-17(25)18(26)11-16(15)24/h3-11H,1-2H3,(H,27,30)
InChIKeyDCIWEWUECOUOPZ-UHFFFAOYSA-N
MW471.85 g/mol
LogP5.60
Rot. Bonds6

About 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide

2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide (PubChem CID 39854105) has the molecular formula C23H16ClF2N3O4 and a molecular weight of 471.85 g/mol. Its IUPAC name is 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide
PubChem CID39854105
Molecular FormulaC23H16ClF2N3O4
Molecular Weight471.85 g/mol
Exact Mass471.08
IUPAC Name2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide
SMILESCOc1ccc(-c2nc(-c3cccc(NC(=O)c4cc(F)c(F)cc4Cl)c3)no2)cc1OC
InChIInChI=1S/C23H16ClF2N3O4/c1-31-19-7-6-13(9-20(19)32-2)23-28-21(29-33-23)12-4-3-5-14(8-12)27-22(30)15-10-17(25)18(26)11-16(15)24/h3-11H,1-2H3,(H,27,30)
InChIKeyDCIWEWUECOUOPZ-UHFFFAOYSA-N
XLogP5.60
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.85
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 46266966
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbenzamide
CID 2016311
4-fluoro-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 46266948
N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829226
3,5-dimethoxy-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 46266946
2-(3,4-dimethoxyphenyl)-N-[3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71497244
2-ethoxy-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 46266949
1-(3-chloro-4-methoxyphenyl)-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50777590
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dimethoxybenzamide
CID 53041755
dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate
CID 168569299
N-(3-chlorophenyl)-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15997665
N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide
CID 20896103

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide (CID 39854105) is 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide is COc1ccc(-c2nc(-c3cccc(NC(=O)c4cc(F)c(F)cc4Cl)c3)no2)cc1OC.
What is the InChIKey of 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide?
The InChIKey is DCIWEWUECOUOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O4/c1-31-19-7-6-13(9-20(19)32-2)23-28-21(29-33-23)12-4-3-5-14(8-12)27-22(30)15-10-17(25)18(26)11-16(15)24/h3-11H,1-2H3,(H,27,30).
What are the key properties of 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide?
2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide has a molecular weight of 471.85 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4,5-difluorobenzamide is sourced from PubChem (CID 39854105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).