(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate

C19H16N2O6 — CID 16961576

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2nc(-c3ccccc3)oc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O6/c1-12-15(20-18(27-12)13-6-4-3-5-7-13)11-26-19(22)14-8-9-17(25-2)16(10-14)21(23)24/h3-10H,11H2,1-2H3
InChIKeyITCJONAOTQFBHA-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.92
Rot. Bonds6

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate (PubChem CID 16961576) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate
PubChem CID16961576
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCc2nc(-c3ccccc3)oc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O6/c1-12-15(20-18(27-12)13-6-4-3-5-7-13)11-26-19(22)14-8-9-17(25-2)16(10-14)21(23)24/h3-10H,11H2,1-2H3
InChIKeyITCJONAOTQFBHA-UHFFFAOYSA-N
XLogP3.92
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate
CID 16588714
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(methoxymethyl)benzoate
CID 18145195
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16588456
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2,4-dimethoxybenzoate
CID 16588780
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 16797367
1-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanone
CID 51333609
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 16961571
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-acetyloxyphenyl)benzoate
CID 16588848

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate (CID 16961576) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCc2nc(-c3ccccc3)oc2C)cc1[N+](=O)[O-].
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is ITCJONAOTQFBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-12-15(20-18(27-12)13-6-4-3-5-7-13)11-26-19(22)14-8-9-17(25-2)16(10-14)21(23)24/h3-10H,11H2,1-2H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 368.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 16961576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).