(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

C22H22N2O6 — CID 19667158

IUPAC(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)ccc1OCC(C)C
InChIInChI=1S/C22H22N2O6/c1-13(2)12-29-19-9-8-15(11-20(19)28-4)10-17-22(25)30-21(23-17)16-6-5-7-18(14(16)3)24(26)27/h5-11,13H,12H2,1-4H3/b17-10-
InChIKeyNDGMHKGACDDQGL-YVLHZVERSA-N
MW410.43 g/mol
LogP4.29
Rot. Bonds7

About (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667158) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19667158
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)ccc1OCC(C)C
InChIInChI=1S/C22H22N2O6/c1-13(2)12-29-19-9-8-15(11-20(19)28-4)10-17-22(25)30-21(23-17)16-6-5-7-18(14(16)3)24(26)27/h5-11,13H,12H2,1-4H3/b17-10-
InChIKeyNDGMHKGACDDQGL-YVLHZVERSA-N
XLogP4.29
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667132
methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667133
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 9313078
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6520664
(4Z)-2-(3,5-dimethoxyphenyl)-4-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 9313411
(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666767
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666704
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666914

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19667158) is (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)ccc1OCC(C)C.
What is the InChIKey of (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is NDGMHKGACDDQGL-YVLHZVERSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-13(2)12-29-19-9-8-15(11-20(19)28-4)10-17-22(25)30-21(23-17)16-6-5-7-18(14(16)3)24(26)27/h5-11,13H,12H2,1-4H3/b17-10-.
What are the key properties of (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 410.43 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).