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

C17H11ClN2O5 — CID 6041246

IUPAC(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C17H11ClN2O5/c1-24-15-7-4-11(18)9-13(15)16-19-14(17(21)25-16)8-10-2-5-12(6-3-10)20(22)23/h2-9H,1H3/b14-8-
InChIKeyNBYORTIKDIRVPC-ZSOIEALJSA-N
MW358.74 g/mol
LogP3.60
Rot. Bonds4

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

(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6041246) has the molecular formula C17H11ClN2O5 and a molecular weight of 358.74 g/mol. Its IUPAC name is (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6041246
Molecular FormulaC17H11ClN2O5
Molecular Weight358.74 g/mol
Exact Mass358.04
IUPAC Name(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIInChI=1S/C17H11ClN2O5/c1-24-15-7-4-11(18)9-13(15)16-19-14(17(21)25-16)8-10-2-5-12(6-3-10)20(22)23/h2-9H,1H3/b14-8-
InChIKeyNBYORTIKDIRVPC-ZSOIEALJSA-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-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
2-(5-chloro-2-methoxyphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 3913849
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 6242802
2-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
2-(2-methoxy-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5054644
[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 3788270
[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 2301447
4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 4073234
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 6041246) is (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(Cl)cc1C1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1.
What is the InChIKey of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NBYORTIKDIRVPC-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H11ClN2O5/c1-24-15-7-4-11(18)9-13(15)16-19-14(17(21)25-16)8-10-2-5-12(6-3-10)20(22)23/h2-9H,1H3/b14-8-.
What are the key properties of (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)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 (4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6041246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).