2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole

C24H29F2NOS — CID 15007824

IUPAC2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCSc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C24H29F2NOS/c1-2-3-4-5-6-7-8-16-29-19-14-12-18(13-15-19)22-17-28-24(27-22)23-20(25)10-9-11-21(23)26/h9-15,22H,2-8,16-17H2,1H3
InChIKeyQRCUSVPWCOLDTL-UHFFFAOYSA-N
MW417.57 g/mol
LogP7.33
Rot. Bonds11

About 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole

2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15007824) has the molecular formula C24H29F2NOS and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15007824
Molecular FormulaC24H29F2NOS
Molecular Weight417.57 g/mol
Exact Mass417.19
IUPAC Name2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCSc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C24H29F2NOS/c1-2-3-4-5-6-7-8-16-29-19-14-12-18(13-15-19)22-17-28-24(27-22)23-20(25)10-9-11-21(23)26/h9-15,22H,2-8,16-17H2,1H3
InChIKeyQRCUSVPWCOLDTL-UHFFFAOYSA-N
XLogP7.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole (CID 15007824) is 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCSc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is QRCUSVPWCOLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NOS/c1-2-3-4-5-6-7-8-16-29-19-14-12-18(13-15-19)22-17-28-24(27-22)23-20(25)10-9-11-21(23)26/h9-15,22H,2-8,16-17H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 417.57 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15007824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).