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

C23H15ClN2O5 — CID 3106118

IUPAC2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H15ClN2O5/c24-19-10-9-17(13-21(19)26(28)29)22-25-20(23(27)31-22)12-16-7-4-8-18(11-16)30-14-15-5-2-1-3-6-15/h1-13H,14H2
InChIKeyVVRGLDDAAUKFJT-UHFFFAOYSA-N
MW434.84 g/mol
LogP5.17
Rot. Bonds6

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

2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3106118) has the molecular formula C23H15ClN2O5 and a molecular weight of 434.84 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3106118
Molecular FormulaC23H15ClN2O5
Molecular Weight434.84 g/mol
Exact Mass434.07
IUPAC Name2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H15ClN2O5/c24-19-10-9-17(13-21(19)26(28)29)22-25-20(23(27)31-22)12-16-7-4-8-18(11-16)30-14-15-5-2-1-3-6-15/h1-13H,14H2
InChIKeyVVRGLDDAAUKFJT-UHFFFAOYSA-N
XLogP5.17
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 55.17
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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662474
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585
(4Z)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667445
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662365
ethyl 2-[3-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662598
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662435
(4E)-4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2199423
4-[[3-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1353613
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667478
(4Z)-2-(4-chloro-3-nitrophenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5219997

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3106118) is 2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=NC1=Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is VVRGLDDAAUKFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O5/c24-19-10-9-17(13-21(19)26(28)29)22-25-20(23(27)31-22)12-16-7-4-8-18(11-16)30-14-15-5-2-1-3-6-15/h1-13H,14H2.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 434.84 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3106118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).