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

C26H33F2NO2 — CID 15008045

IUPAC4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(OC)c1
InChIInChI=1S/C26H33F2NO2/c1-3-4-5-6-7-8-9-10-12-19-15-16-20(24(17-19)30-2)23-18-31-26(29-23)25-21(27)13-11-14-22(25)28/h11,13-17,23H,3-10,12,18H2,1-2H3
InChIKeyKDUODCMJNKMQFI-UHFFFAOYSA-N
MW429.55 g/mol
LogP7.17
Rot. Bonds12

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

4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15008045) has the molecular formula C26H33F2NO2 and a molecular weight of 429.55 g/mol. Its IUPAC name is 4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15008045
Molecular FormulaC26H33F2NO2
Molecular Weight429.55 g/mol
Exact Mass429.25
IUPAC Name4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(OC)c1
InChIInChI=1S/C26H33F2NO2/c1-3-4-5-6-7-8-9-10-12-19-15-16-20(24(17-19)30-2)23-18-31-26(29-23)25-21(27)13-11-14-22(25)28/h11,13-17,23H,3-10,12,18H2,1-2H3
InChIKeyKDUODCMJNKMQFI-UHFFFAOYSA-N
XLogP7.17
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 57.17
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 4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15008045) is 4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(OC)c1.
What is the InChIKey of 4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is KDUODCMJNKMQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO2/c1-3-4-5-6-7-8-9-10-12-19-15-16-20(24(17-19)30-2)23-18-31-26(29-23)25-21(27)13-11-14-22(25)28/h11,13-17,23H,3-10,12,18H2,1-2H3.
What are the key properties of 4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 429.55 g/mol, XLogP of 7.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15008045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).