[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C21H18N2O7 — CID 19666705

IUPAC[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C21H18N2O7/c1-4-28-19-11-14(8-9-18(19)29-13(3)24)10-16-21(25)30-20(22-16)15-6-5-7-17(12(15)2)23(26)27/h5-11H,4H2,1-3H3/b16-10-
InChIKeyHUQVPSBVMLIGHR-YBEGLDIGSA-N
MW410.38 g/mol
LogP3.57
Rot. Bonds6

About [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 19666705) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID19666705
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)ccc1OC(C)=O
InChIInChI=1S/C21H18N2O7/c1-4-28-19-11-14(8-9-18(19)29-13(3)24)10-16-21(25)30-20(22-16)15-6-5-7-17(12(15)2)23(26)27/h5-11H,4H2,1-3H3/b16-10-
InChIKeyHUQVPSBVMLIGHR-YBEGLDIGSA-N
XLogP3.57
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.57
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

methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667133
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666704
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 7638295
(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666767
methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667132
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666764
(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667158
[2-ethoxy-4-[[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4913334
(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666787
[4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]-2-[(2-nitrophenyl)methoxy]phenyl] acetate
CID 158259876
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666777

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 19666705) is [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)ccc1OC(C)=O.
What is the InChIKey of [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is HUQVPSBVMLIGHR-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-4-28-19-11-14(8-9-18(19)29-13(3)24)10-16-21(25)30-20(22-16)15-6-5-7-17(12(15)2)23(26)27/h5-11H,4H2,1-3H3/b16-10-.
What are the key properties of [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 410.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 19666705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).