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

C17H12N2O5 — CID 18126093

IUPAC(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
SMILESO=C(OCc1coc(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O5/c20-17(13-6-8-15(9-7-13)19(21)22)24-11-14-10-23-16(18-14)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyNRBFJMUHSVNGKJ-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.61
Rot. Bonds5

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

(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate (PubChem CID 18126093) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
PubChem CID18126093
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
SMILESO=C(OCc1coc(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O5/c20-17(13-6-8-15(9-7-13)19(21)22)24-11-14-10-23-16(18-14)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyNRBFJMUHSVNGKJ-UHFFFAOYSA-N
XLogP3.61
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole
CID 18171386
(2-phenyl-1,3-oxazol-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500587
(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310470
(2-phenyl-1,3-oxazol-4-yl)methyl 6-methoxypyridine-3-carboxylate
CID 18099446
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194096
(2-phenyl-1,3-oxazol-4-yl)methyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 16603141
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylfuran-3-carboxylate
CID 18197445
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 4-iodobenzoate
CID 32646400
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylsulfanylbenzoate
CID 18085090
N-[[2-(4-nitrophenyl)-1,3-oxazol-4-yl]methoxy]cyclopentanecarboxamide
CID 75392456
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 4-(trifluoromethyl)benzoate
CID 32644596

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate?
The IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate (CID 18126093) is (2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate.
What is the SMILES notation for (2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate?
The canonical SMILES for (2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate is O=C(OCc1coc(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate?
The InChIKey is NRBFJMUHSVNGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-17(13-6-8-15(9-7-13)19(21)22)24-11-14-10-23-16(18-14)12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of (2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate?
(2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate has a molecular weight of 324.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate is sourced from PubChem (CID 18126093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).