[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate

C21H17ClN2O6 — CID 19674083

IUPAC[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate
SMILESCCC(=O)Oc1c(C)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1C
InChIInChI=1S/C21H17ClN2O6/c1-4-18(25)29-19-11(2)7-13(8-12(19)3)9-17-21(26)30-20(23-17)15-6-5-14(24(27)28)10-16(15)22/h5-10H,4H2,1-3H3/b17-9-
InChIKeyVYTWMEREPKUXGD-MFOYZWKCSA-N
MW428.83 g/mol
LogP4.52
Rot. Bonds5

About [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate

[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate (PubChem CID 19674083) has the molecular formula C21H17ClN2O6 and a molecular weight of 428.83 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate
PubChem CID19674083
Molecular FormulaC21H17ClN2O6
Molecular Weight428.83 g/mol
Exact Mass428.08
IUPAC Name[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate
SMILESCCC(=O)Oc1c(C)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1C
InChIInChI=1S/C21H17ClN2O6/c1-4-18(25)29-19-11(2)7-13(8-12(19)3)9-17-21(26)30-20(23-17)15-6-5-14(24(27)28)10-16(15)22/h5-10H,4H2,1-3H3/b17-9-
InChIKeyVYTWMEREPKUXGD-MFOYZWKCSA-N
XLogP4.52
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 54.52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethyl-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667340
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674108
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
[2,6-dibromo-4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19674452
4-benzylidene-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 4237351
[2,6-dimethyl-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 1098976
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674422
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 19674000
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19674069
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 6536667
[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19665352
(4Z)-4-[(4-butan-2-yloxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 19674419

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate?
The IUPAC name of [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate (CID 19674083) is [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate.
What is the SMILES notation for [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate?
The canonical SMILES for [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate is CCC(=O)Oc1c(C)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1C.
What is the InChIKey of [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate?
The InChIKey is VYTWMEREPKUXGD-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H17ClN2O6/c1-4-18(25)29-19-11(2)7-13(8-12(19)3)9-17-21(26)30-20(23-17)15-6-5-14(24(27)28)10-16(15)22/h5-10H,4H2,1-3H3/b17-9-.
What are the key properties of [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate?
[4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate has a molecular weight of 428.83 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethylphenyl] propanoate is sourced from PubChem (CID 19674083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).