[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate

C20H18N2O7 — CID 16870087

IUPAC[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate
SMILESCOc1ccc(-c2cc(COC(=O)c3ccc(C)c([N+](=O)[O-])c3)no2)cc1OC
InChIInChI=1S/C20H18N2O7/c1-12-4-5-14(8-16(12)22(24)25)20(23)28-11-15-10-18(29-21-15)13-6-7-17(26-2)19(9-13)27-3/h4-10H,11H2,1-3H3
InChIKeyVDRMCMNZQMDUGM-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.93
Rot. Bonds7

About [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate

[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate (PubChem CID 16870087) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate
PubChem CID16870087
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate
SMILESCOc1ccc(-c2cc(COC(=O)c3ccc(C)c([N+](=O)[O-])c3)no2)cc1OC
InChIInChI=1S/C20H18N2O7/c1-12-4-5-14(8-16(12)22(24)25)20(23)28-11-15-10-18(29-21-15)13-6-7-17(26-2)19(9-13)27-3/h4-10H,11H2,1-3H3
InChIKeyVDRMCMNZQMDUGM-UHFFFAOYSA-N
XLogP3.93
TPSA113.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-dimethoxybenzoate
CID 16869806
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 16870135
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
CID 79017270
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl (Z)-but-2-enoate
CID 16870045
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 7785923
1-O-methyl 3-O-[(5-phenyl-1,2-oxazol-3-yl)methyl] 5-nitrobenzene-1,3-dicarboxylate
CID 9230720
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708451
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630410
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 3,3-diphenylpropanoate
CID 16870133
(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389518
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 16879379

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate (CID 16870087) is [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate is COc1ccc(-c2cc(COC(=O)c3ccc(C)c([N+](=O)[O-])c3)no2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate?
The InChIKey is VDRMCMNZQMDUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-12-4-5-14(8-16(12)22(24)25)20(23)28-11-15-10-18(29-21-15)13-6-7-17(26-2)19(9-13)27-3/h4-10H,11H2,1-3H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate?
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate has a molecular weight of 398.37 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 16870087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).