(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one

C20H14BrClN2O6 — CID 2204001

IUPAC(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Br)cc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC
InChIInChI=1S/C20H14BrClN2O6/c1-3-6-29-18-14(21)7-11(9-17(18)28-2)8-16-20(25)30-19(23-16)13-10-12(24(26)27)4-5-15(13)22/h3-5,7-10H,1,6H2,2H3/b16-8+
InChIKeyVXPNHFOLOQWJET-LZYBPNLTSA-N
MW493.70 g/mol
LogP4.93
Rot. Bonds7

About (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one

(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 2204001) has the molecular formula C20H14BrClN2O6 and a molecular weight of 493.70 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
PubChem CID2204001
Molecular FormulaC20H14BrClN2O6
Molecular Weight493.70 g/mol
Exact Mass491.97
IUPAC Name(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
SMILESC=CCOc1c(Br)cc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC
InChIInChI=1S/C20H14BrClN2O6/c1-3-6-29-18-14(21)7-11(9-17(18)28-2)8-16-20(25)30-19(23-16)13-10-12(24(26)27)4-5-15(13)22/h3-5,7-10H,1,6H2,2H3/b16-8+
InChIKeyVXPNHFOLOQWJET-LZYBPNLTSA-N
XLogP4.93
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 54.93
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)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672283
(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672347
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672116
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 2875456
2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875238
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674115
(4Z)-4-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672320
(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664826
(4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674235
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673605
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19672252
[4-[[2-(2-chloro-5-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 3119127

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (CID 2204001) is (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is C=CCOc1c(Br)cc(/C=C2/N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is VXPNHFOLOQWJET-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H14BrClN2O6/c1-3-6-29-18-14(21)7-11(9-17(18)28-2)8-16-20(25)30-19(23-16)13-10-12(24(26)27)4-5-15(13)22/h3-5,7-10H,1,6H2,2H3/b16-8+.
What are the key properties of (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 493.70 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2204001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).