8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen

C26H39NO2 — CID 169105872

IUPAC8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen
SMILESC.CC.CCCC(=O)CCCCC1NC(c2ccccc2)=C(c2ccccc2)O1.[H][H]
InChIInChI=1S/C23H27NO2.C2H6.CH4.H2/c1-2-11-20(25)16-9-10-17-21-24-22(18-12-5-3-6-13-18)23(26-21)19-14-7-4-8-15-19;1-2;;/h3-8,12-15,21,24H,2,9-11,16-17H2,1H3;1-2H3;1H4;1H
InChIKeyCUIUIGXQZHJTLV-UHFFFAOYSA-N
MW397.60 g/mol
LogP7.30
Rot. Bonds9

About 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen

8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen (PubChem CID 169105872) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen.

Molecular Properties

Compound Name8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen
PubChem CID169105872
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen
SMILESC.CC.CCCC(=O)CCCCC1NC(c2ccccc2)=C(c2ccccc2)O1.[H][H]
InChIInChI=1S/C23H27NO2.C2H6.CH4.H2/c1-2-11-20(25)16-9-10-17-21-24-22(18-12-5-3-6-13-18)23(26-21)19-14-7-4-8-15-19;1-2;;/h3-8,12-15,21,24H,2,9-11,16-17H2,1H3;1-2H3;1H4;1H
InChIKeyCUIUIGXQZHJTLV-UHFFFAOYSA-N
XLogP7.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen with MolForge

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Related Compounds

N-(2,4-diphenyl-2,3-dihydro-1,3-oxazol-5-yl)-2,2-difluorocyclopropane-1-carboxamide
CID 71085668
N-(2,4-diphenyl-2,3-dihydro-1,3-oxazol-5-yl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 71085672
2-(4-Fluorophenyl)-4,5-dimethyl-2,3-dihydro-1,3-oxazole
CID 142244707
5-ethyl-2-(4-fluorophenyl)-3,8-dihydro-2H-cyclohepta[d][1,3]oxazole
CID 142875735
4-(3,3,4,4,5,5-Hexafluoro-2-phenylcyclopenten-1-yl)-5-methyl-2-phenyl-2,3-dihydro-1,3-oxazole
CID 162575247
benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate
CID 11131062
a-Acetoxydibenzylamine
CID 129680790
benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate
CID 154707578
benzyl 2-[[(1R)-1-phenylethyl]amino]cyclopentene-1-carboxylate
CID 10958221
cis-benzyl (1S,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 15251671
benzyl (1S,5S)-5-[[(1R)-1-phenylethyl]amino]cyclopent-2-ene-1-carboxylate
CID 12968505
Ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate
CID 19077670

Frequently Asked Questions

What is the IUPAC name of 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen?
The IUPAC name of 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen (CID 169105872) is 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen.
What is the SMILES notation for 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen?
The canonical SMILES for 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen is C.CC.CCCC(=O)CCCCC1NC(c2ccccc2)=C(c2ccccc2)O1.[H][H].
What is the InChIKey of 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen?
The InChIKey is CUIUIGXQZHJTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2.C2H6.CH4.H2/c1-2-11-20(25)16-9-10-17-21-24-22(18-12-5-3-6-13-18)23(26-21)19-14-7-4-8-15-19;1-2;;/h3-8,12-15,21,24H,2,9-11,16-17H2,1H3;1-2H3;1H4;1H.
What are the key properties of 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen?
8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen has a molecular weight of 397.60 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5-diphenyl-2,3-dihydro-1,3-oxazol-2-yl)octan-4-one;ethane;methane;molecular hydrogen is sourced from PubChem (CID 169105872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).