4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole

C23H37NO — CID 91705182

IUPAC4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole
SMILESCC1(C)COC(CCCCCCCCCCCCc2ccccc2)=N1
InChIInChI=1S/C23H37NO/c1-23(2)20-25-22(24-23)19-15-10-8-6-4-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18H,3-10,12,15-16,19-20H2,1-2H3
InChIKeyFDEQHMNXUFHBAW-UHFFFAOYSA-N
MW343.56 g/mol
LogP6.73
Rot. Bonds13

About 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole

4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole (PubChem CID 91705182) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole
PubChem CID91705182
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole
SMILESCC1(C)COC(CCCCCCCCCCCCc2ccccc2)=N1
InChIInChI=1S/C23H37NO/c1-23(2)20-25-22(24-23)19-15-10-8-6-4-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18H,3-10,12,15-16,19-20H2,1-2H3
InChIKeyFDEQHMNXUFHBAW-UHFFFAOYSA-N
XLogP6.73
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 56.73
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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Related Compounds

4,4-Dimethyl-2-phenylmethyl-2-oxazoline
CID 98710
2-benzyl-5,6-dihydro-4,4,6-trimethyl-4H-1,3-oxazine
CID 98984
2-(2-Phenylethyl)-4,4(5H)-oxazoledimethanol
CID 1511173
AG-H-02521
CID 5325154
2-Benzyl-4,5-dihydro-1,3-oxazole
CID 299603
4,4-dimethyl-2-(1-methyl-4H-naphthalen-1-yl)-5H-oxazole
CID 455267
4,4-Dimethyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 293675
4-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 4692621
(4S)-4-benzyl-2-ethyl-4,5-dihydro-1,3-oxazole
CID 12694682
Vinylbenzyloxazoline
CID 69039732
2,4-dimethyl-4-phenyl-5H-1,3-oxazole
CID 70189853
4,5-Dihydro-2-methyl-4-[2-(4-octylphenyl)ethyl]-4-oxazolemethanol
CID 71316181

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole (CID 91705182) is 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole is CC1(C)COC(CCCCCCCCCCCCc2ccccc2)=N1.
What is the InChIKey of 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole?
The InChIKey is FDEQHMNXUFHBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO/c1-23(2)20-25-22(24-23)19-15-10-8-6-4-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18H,3-10,12,15-16,19-20H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole?
4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole has a molecular weight of 343.56 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(12-phenyldodecyl)-5H-1,3-oxazole is sourced from PubChem (CID 91705182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).