[4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate

C21H17ClN2O7 — CID 1012337

IUPAC[4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OC(=O)C(C)C
InChIInChI=1S/C21H17ClN2O7/c1-11(2)20(25)30-17-7-4-12(9-18(17)29-3)8-16-21(26)31-19(23-16)14-6-5-13(24(27)28)10-15(14)22/h4-11H,1-3H3/b16-8+
InChIKeyUQMKNMXPOFJKBO-LZYBPNLTSA-N
MW444.83 g/mol
LogP4.16
Rot. Bonds6

About [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate

[4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate (PubChem CID 1012337) has the molecular formula C21H17ClN2O7 and a molecular weight of 444.83 g/mol. Its IUPAC name is [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
PubChem CID1012337
Molecular FormulaC21H17ClN2O7
Molecular Weight444.83 g/mol
Exact Mass444.07
IUPAC Name[4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OC(=O)C(C)C
InChIInChI=1S/C21H17ClN2O7/c1-11(2)20(25)30-17-7-4-12(9-18(17)29-3)8-16-21(26)31-19(23-16)14-6-5-13(24(27)28)10-15(14)22/h4-11H,1-3H3/b16-8+
InChIKeyUQMKNMXPOFJKBO-LZYBPNLTSA-N
XLogP4.16
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 54.16
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 6536667
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6268593
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674366
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674133
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19674197
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19674253
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19674363
[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1080171
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670297
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
[4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1004743
[5-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1012578

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate?
The IUPAC name of [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate (CID 1012337) is [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate?
The canonical SMILES for [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate is COc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OC(=O)C(C)C.
What is the InChIKey of [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate?
The InChIKey is UQMKNMXPOFJKBO-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H17ClN2O7/c1-11(2)20(25)30-17-7-4-12(9-18(17)29-3)8-16-21(26)31-19(23-16)14-6-5-13(24(27)28)10-15(14)22/h4-11H,1-3H3/b16-8+.
What are the key properties of [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate?
[4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate has a molecular weight of 444.83 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate is sourced from PubChem (CID 1012337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).