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

C17H11BrN2O5 — CID 6078479

IUPAC(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(Br)c1
InChIInChI=1S/C17H11BrN2O5/c1-24-12-6-7-13(14(18)9-12)16-19-15(17(21)25-16)8-10-2-4-11(5-3-10)20(22)23/h2-9H,1H3/b15-8-
InChIKeyKWNACLYDPBOKQZ-NVNXTCNLSA-N
MW403.19 g/mol
LogP3.71
Rot. Bonds4

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

(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6078479) has the molecular formula C17H11BrN2O5 and a molecular weight of 403.19 g/mol. Its IUPAC name is (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6078479
Molecular FormulaC17H11BrN2O5
Molecular Weight403.19 g/mol
Exact Mass401.99
IUPAC Name(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(Br)c1
InChIInChI=1S/C17H11BrN2O5/c1-24-12-6-7-13(14(18)9-12)16-19-15(17(21)25-16)8-10-2-4-11(5-3-10)20(22)23/h2-9H,1H3/b15-8-
InChIKeyKWNACLYDPBOKQZ-NVNXTCNLSA-N
XLogP3.71
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 53.71
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-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6041246
2-(2-methoxy-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5054644
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 6242802
(4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669455
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 155277900
2-(2-bromo-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 4298014
(4Z)-2-(2-bromo-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6061769
[3-[(Z)-[2-(2-bromo-4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6525739
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 6078479) is (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(Br)c1.
What is the InChIKey of (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KWNACLYDPBOKQZ-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H11BrN2O5/c1-24-12-6-7-13(14(18)9-12)16-19-15(17(21)25-16)8-10-2-4-11(5-3-10)20(22)23/h2-9H,1H3/b15-8-.
What are the key properties of (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 403.19 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-bromo-4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6078479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).