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

C21H14N2O5 — CID 3912897

IUPAC4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESCOc1ccc(C=C2N=C(c3cccc4ccccc34)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14N2O5/c1-27-19-10-9-13(12-18(19)23(25)26)11-17-21(24)28-20(22-17)16-8-4-6-14-5-2-3-7-15(14)16/h2-12H,1H3
InChIKeySYRZZWMNQWLYEZ-UHFFFAOYSA-N
MW374.35 g/mol
LogP4.10
Rot. Bonds4

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

4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (PubChem CID 3912897) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
PubChem CID3912897
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESCOc1ccc(C=C2N=C(c3cccc4ccccc34)OC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14N2O5/c1-27-19-10-9-13(12-18(19)23(25)26)11-17-21(24)28-20(22-17)16-8-4-6-14-5-2-3-7-15(14)16/h2-12H,1H3
InChIKeySYRZZWMNQWLYEZ-UHFFFAOYSA-N
XLogP4.10
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.10
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-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 1040336
4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 4248810
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
2-naphthalen-1-yl-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3361943
[2-methoxy-5-[(Z)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1206056
[2-methoxy-5-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
CID 1012013
4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71903798
(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667158
4-[(3-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 4554350
(4Z)-4-[(4-ethyl-3-nitrophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 8023054

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (CID 3912897) is 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is COc1ccc(C=C2N=C(c3cccc4ccccc34)OC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The InChIKey is SYRZZWMNQWLYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5/c1-27-19-10-9-13(12-18(19)23(25)26)11-17-21(24)28-20(22-17)16-8-4-6-14-5-2-3-7-15(14)16/h2-12H,1H3.
What are the key properties of 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one has a molecular weight of 374.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is sourced from PubChem (CID 3912897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).