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

C25H20N2O7 — CID 2898403

IUPAC4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C25H20N2O7/c1-31-22-9-5-6-10-23(22)33-14-13-32-21-12-11-19(27(29)30)15-18(21)16-20-25(28)34-24(26-20)17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3
InChIKeyAWWFGWBXWSNIIY-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.41
Rot. Bonds9

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

4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 2898403) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is 4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID2898403
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C25H20N2O7/c1-31-22-9-5-6-10-23(22)33-14-13-32-21-12-11-19(27(29)30)15-18(21)16-20-25(28)34-24(26-20)17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3
InChIKeyAWWFGWBXWSNIIY-UHFFFAOYSA-N
XLogP4.41
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

4-[[5-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4280278
4-[[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4198765
(4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6084787
4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
CID 7345375
(4E)-2-(3,5-dinitrophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6019057
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
4-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2899712
(4Z)-2-(4-nitrophenyl)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665061
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3425018
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 2898403) is 4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1C=C1N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is AWWFGWBXWSNIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-31-22-9-5-6-10-23(22)33-14-13-32-21-12-11-19(27(29)30)15-18(21)16-20-25(28)34-24(26-20)17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3.
What are the key properties of 4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 460.44 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 2898403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).