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

C22H20N2O6 — CID 19667750

IUPAC(4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
SMILESC=C(C)COc1c(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cccc1OC
InChIInChI=1S/C22H20N2O6/c1-13(2)12-29-20-15(6-5-7-19(20)28-4)11-17-22(25)30-21(23-17)16-8-9-18(24(26)27)14(3)10-16/h5-11H,1,12H2,2-4H3/b17-11-
InChIKeyHISMZLMKTWRZRE-BOPFTXTBSA-N
MW408.41 g/mol
LogP4.21
Rot. Bonds7

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

(4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667750) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19667750
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
SMILESC=C(C)COc1c(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cccc1OC
InChIInChI=1S/C22H20N2O6/c1-13(2)12-29-20-15(6-5-7-19(20)28-4)11-17-22(25)30-21(23-17)16-8-9-18(24(26)27)14(3)10-16/h5-11H,1,12H2,2-4H3/b17-11-
InChIKeyHISMZLMKTWRZRE-BOPFTXTBSA-N
XLogP4.21
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19667244
[2,6-dimethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19667279
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19667631
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667395
(4Z)-4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667382
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 1353973
(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667204
(4Z)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674957
(4Z)-2-(4-iodophenyl)-4-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670957
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19667294
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662047

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (CID 19667750) is (4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is C=C(C)COc1c(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cccc1OC.
What is the InChIKey of (4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is HISMZLMKTWRZRE-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-13(2)12-29-20-15(6-5-7-19(20)28-4)11-17-22(25)30-21(23-17)16-8-9-18(24(26)27)14(3)10-16/h5-11H,1,12H2,2-4H3/b17-11-.
What are the key properties of (4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 408.41 g/mol, XLogP of 4.21, 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-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).