4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one

C25H27FN2O4 — CID 11847406

IUPAC4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one
SMILESCCCCCCC/C=C(\F)CC1(c2ccccc2)N=C(c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C25H27FN2O4/c1-2-3-4-5-6-10-13-21(26)18-25(20-11-8-7-9-12-20)24(29)32-23(27-25)19-14-16-22(17-15-19)28(30)31/h7-9,11-17H,2-6,10,18H2,1H3/b21-13-
InChIKeyPNBNPSKEVHLPAT-BKUYFWCQSA-N
MW438.50 g/mol
LogP6.40
Rot. Bonds11

About 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one

4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one (PubChem CID 11847406) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one
PubChem CID11847406
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one
SMILESCCCCCCC/C=C(\F)CC1(c2ccccc2)N=C(c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C25H27FN2O4/c1-2-3-4-5-6-10-13-21(26)18-25(20-11-8-7-9-12-20)24(29)32-23(27-25)19-14-16-22(17-15-19)28(30)31/h7-9,11-17H,2-6,10,18H2,1H3/b21-13-
InChIKeyPNBNPSKEVHLPAT-BKUYFWCQSA-N
XLogP6.40
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoroprop-2-enyl)-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 101412232
(4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one
CID 54401619
[(Z)-2-bromotridec-2-enyl] 4-nitrobenzoate
CID 101351174
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
(4S)-4-methyl-4-(3-methylbut-2-enyl)-2-phenyl-1,3-oxazol-5-one
CID 100997260
4-[1-(4-nitrophenyl)ethylidene]-2-phenyl-1,3-oxazol-5-one
CID 569588
1-[(E)-1-methoxyicos-1-enyl]-2-nitrobenzene
CID 102420853
4-hydroxy-9-(4-nitrophenyl)-3-undecylacridine-1,2-dione
CID 171346262
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one (CID 11847406) is 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one is CCCCCCC/C=C(\F)CC1(c2ccccc2)N=C(c2ccc([N+](=O)[O-])cc2)OC1=O.
What is the InChIKey of 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one?
The InChIKey is PNBNPSKEVHLPAT-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-2-3-4-5-6-10-13-21(26)18-25(20-11-8-7-9-12-20)24(29)32-23(27-25)19-14-16-22(17-15-19)28(30)31/h7-9,11-17H,2-6,10,18H2,1H3/b21-13-.
What are the key properties of 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one?
4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one has a molecular weight of 438.50 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-fluorodec-2-enyl]-2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 11847406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).