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

C20H18N2O5 — CID 171131866

IUPAC4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
SMILESCCCCOc1ccccc1C=C1C(=O)ON=C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O5/c1-2-3-11-26-18-10-5-4-7-14(18)13-17-19(21-27-20(17)23)15-8-6-9-16(12-15)22(24)25/h4-10,12-13H,2-3,11H2,1H3
InChIKeyRCKROTMWAPWCSF-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.12
Rot. Bonds7

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

4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one (PubChem CID 171131866) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
PubChem CID171131866
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
SMILESCCCCOc1ccccc1C=C1C(=O)ON=C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O5/c1-2-3-11-26-18-10-5-4-7-14(18)13-17-19(21-27-20(17)23)15-8-6-9-16(12-15)22(24)25/h4-10,12-13H,2-3,11H2,1H3
InChIKeyRCKROTMWAPWCSF-UHFFFAOYSA-N
XLogP4.12
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'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': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131862
4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131867
(3E)-3-[(2-ethoxyphenyl)methylidene]-6-(3-nitrophenyl)-1H-indol-2-one
CID 58662750
4-[(2-methoxyphenyl)methylidene]-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 3567474
4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 2875249
4-[(2-methoxyphenyl)methylidene]-3-(2-nitrophenyl)-1,2-oxazol-5-one
CID 3917810
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376
4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2938970
(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2170699
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5000698
(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 164668160

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one (CID 171131866) is 4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one is CCCCOc1ccccc1C=C1C(=O)ON=C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
The InChIKey is RCKROTMWAPWCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-2-3-11-26-18-10-5-4-7-14(18)13-17-19(21-27-20(17)23)15-8-6-9-16(12-15)22(24)25/h4-10,12-13H,2-3,11H2,1H3.
What are the key properties of 4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one?
4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one has a molecular weight of 366.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 171131866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).