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

C23H16N2O6 — CID 71903798

IUPAC4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1ccc(Oc2ccc(C=C3N=C(c4ccccc4)OC3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H16N2O6/c1-29-17-8-10-18(11-9-17)30-21-12-7-15(14-20(21)25(27)28)13-19-23(26)31-22(24-19)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyJWCBNYXHPTWKPW-UHFFFAOYSA-N
MW416.39 g/mol
LogP4.74
Rot. Bonds6

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

4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 71903798) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID71903798
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Name4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1ccc(Oc2ccc(C=C3N=C(c4ccccc4)OC3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H16N2O6/c1-29-17-8-10-18(11-9-17)30-21-12-7-15(14-20(21)25(27)28)13-19-23(26)31-22(24-19)16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyJWCBNYXHPTWKPW-UHFFFAOYSA-N
XLogP4.74
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312652
(4Z)-2-(4-methoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 9312649
(4Z)-4-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673066
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4Z)-2-naphthalen-2-yl-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674818
4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 920356
(4Z)-2-(4-iodophenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670805

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 71903798) is 4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is COc1ccc(Oc2ccc(C=C3N=C(c4ccccc4)OC3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is JWCBNYXHPTWKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6/c1-29-17-8-10-18(11-9-17)30-21-12-7-15(14-20(21)25(27)28)13-19-23(26)31-22(24-19)16-5-3-2-4-6-16/h2-14H,1H3.
What are the key properties of 4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 416.39 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 71903798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).