3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide

C22H21ClF2N2O3 — CID 70979947

IUPAC3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide
SMILESCCCc1oc(CCCOc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF2N2O3/c1-2-4-17-21(13-6-8-14(23)9-7-13)27-18(30-17)5-3-12-29-16-11-10-15(24)19(20(16)25)22(26)28/h6-11H,2-5,12H2,1H3,(H2,26,28)
InChIKeyXLOUISUGVRWNSD-UHFFFAOYSA-N
MW434.87 g/mol
LogP5.34
Rot. Bonds9

About 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide

3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide (PubChem CID 70979947) has the molecular formula C22H21ClF2N2O3 and a molecular weight of 434.87 g/mol. Its IUPAC name is 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide
PubChem CID70979947
Molecular FormulaC22H21ClF2N2O3
Molecular Weight434.87 g/mol
Exact Mass434.12
IUPAC Name3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide
SMILESCCCc1oc(CCCOc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF2N2O3/c1-2-4-17-21(13-6-8-14(23)9-7-13)27-18(30-17)5-3-12-29-16-11-10-15(24)19(20(16)25)22(26)28/h6-11H,2-5,12H2,1H3,(H2,26,28)
InChIKeyXLOUISUGVRWNSD-UHFFFAOYSA-N
XLogP5.34
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide (CID 70979947) is 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide is CCCc1oc(CCCOc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide?
The InChIKey is XLOUISUGVRWNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O3/c1-2-4-17-21(13-6-8-14(23)9-7-13)27-18(30-17)5-3-12-29-16-11-10-15(24)19(20(16)25)22(26)28/h6-11H,2-5,12H2,1H3,(H2,26,28).
What are the key properties of 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide?
3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide has a molecular weight of 434.87 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-chlorophenyl)-5-propyl-1,3-oxazol-2-yl]propoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 70979947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).