(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one

C17H11ClN2O5 — CID 1284298

IUPAC(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1
InChIInChI=1S/C17H11ClN2O5/c1-24-12-4-2-3-10(7-12)8-15-17(21)25-16(19-15)13-9-11(20(22)23)5-6-14(13)18/h2-9H,1H3/b15-8+
InChIKeyHDFPIJUMONVLGG-OVCLIPMQSA-N
MW358.74 g/mol
LogP3.60
Rot. Bonds4

About (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 1284298) has the molecular formula C17H11ClN2O5 and a molecular weight of 358.74 g/mol. Its IUPAC name is (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID1284298
Molecular FormulaC17H11ClN2O5
Molecular Weight358.74 g/mol
Exact Mass358.04
IUPAC Name(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1
InChIInChI=1S/C17H11ClN2O5/c1-24-12-4-2-3-10(7-12)8-15-17(21)25-16(19-15)13-9-11(20(22)23)5-6-14(13)18/h2-9H,1H3/b15-8+
InChIKeyHDFPIJUMONVLGG-OVCLIPMQSA-N
XLogP3.60
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.60
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

2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3807424
2-(2-methoxy-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5054644
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672314
2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875238
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 831181
2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109549
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672101
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672116
4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 4073234
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 2875456
(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6078479

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 1284298) is (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cccc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1.
What is the InChIKey of (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is HDFPIJUMONVLGG-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H11ClN2O5/c1-24-12-4-2-3-10(7-12)8-15-17(21)25-16(19-15)13-9-11(20(22)23)5-6-14(13)18/h2-9H,1H3/b15-8+.
What are the key properties of (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 358.74 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1284298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).