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

C25H31F2NO — CID 15007772

IUPAC4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C25H31F2NO/c1-2-3-4-5-6-7-8-9-11-19-14-16-20(17-15-19)23-18-29-25(28-23)24-21(26)12-10-13-22(24)27/h10,12-17,23H,2-9,11,18H2,1H3
InChIKeyOQNYXDYGWFWQHA-UHFFFAOYSA-N
MW399.53 g/mol
LogP7.17
Rot. Bonds11

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

4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15007772) has the molecular formula C25H31F2NO and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15007772
Molecular FormulaC25H31F2NO
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C25H31F2NO/c1-2-3-4-5-6-7-8-9-11-19-14-16-20(17-15-19)23-18-29-25(28-23)24-21(26)12-10-13-22(24)27/h10,12-17,23H,2-9,11,18H2,1H3
InChIKeyOQNYXDYGWFWQHA-UHFFFAOYSA-N
XLogP7.17
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15007772) is 4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is OQNYXDYGWFWQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO/c1-2-3-4-5-6-7-8-9-11-19-14-16-20(17-15-19)23-18-29-25(28-23)24-21(26)12-10-13-22(24)27/h10,12-17,23H,2-9,11,18H2,1H3.
What are the key properties of 4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 399.53 g/mol, XLogP of 7.17, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15007772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).