4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C23H16N2O5 — CID 1353613

IUPAC4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H16N2O5/c26-23-21(24-22(30-23)18-8-2-1-3-9-18)14-16-6-5-11-20(13-16)29-15-17-7-4-10-19(12-17)25(27)28/h1-14H,15H2
InChIKeyBRTOIBYQYPPKJZ-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.52
Rot. Bonds6

About 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 1353613) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID1353613
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H16N2O5/c26-23-21(24-22(30-23)18-8-2-1-3-9-18)14-16-6-5-11-20(13-16)29-15-17-7-4-10-19(12-17)25(27)28/h1-14H,15H2
InChIKeyBRTOIBYQYPPKJZ-UHFFFAOYSA-N
XLogP4.52
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(4E)-4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2199423
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663657
(4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665598
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664903
(4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665542
2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106118
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663680
2-(3-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106121
2-[3-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4070727
(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126078689
(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663833

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 1353613) is 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=NC1=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is BRTOIBYQYPPKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c26-23-21(24-22(30-23)18-8-2-1-3-9-18)14-16-6-5-11-20(13-16)29-15-17-7-4-10-19(12-17)25(27)28/h1-14H,15H2.
What are the key properties of 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 400.39 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 1353613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).