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

C19H16N2O7 — CID 9312652

IUPAC(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])C(=O)O2)cc1
InChIInChI=1S/C19H16N2O7/c1-25-13-6-4-11(5-7-13)18-20-14(19(22)28-18)8-12-9-16(26-2)17(27-3)10-15(12)21(23)24/h4-10H,1-3H3/b14-8-
InChIKeyGXCSLESTWLTFGO-ZSOIEALJSA-N
MW384.34 g/mol
LogP2.97
Rot. Bonds6

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

(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 9312652) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is (4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID9312652
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(C2=N/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])C(=O)O2)cc1
InChIInChI=1S/C19H16N2O7/c1-25-13-6-4-11(5-7-13)18-20-14(19(22)28-18)8-12-9-16(26-2)17(27-3)10-15(12)21(23)24/h4-10H,1-3H3/b14-8-
InChIKeyGXCSLESTWLTFGO-ZSOIEALJSA-N
XLogP2.97
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 5233680
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
4-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 71903798
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6514059
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
(4E)-4-[(2-bromophenyl)methylidene]-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 18532770
(4Z)-2-(4-methoxyphenyl)-4-[(5-nitrofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 9312682
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one (CID 9312652) is (4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one is COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is GXCSLESTWLTFGO-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-25-13-6-4-11(5-7-13)18-20-14(19(22)28-18)8-12-9-16(26-2)17(27-3)10-15(12)21(23)24/h4-10H,1-3H3/b14-8-.
What are the key properties of (4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 384.34 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 9312652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).