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

C22H23N3O5 — CID 16797385

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C22H23N3O5/c1-4-24(5-2)20-12-11-17(25(27)28)13-18(20)22(26)29-14-19-15(3)30-21(23-19)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3
InChIKeyCRTLGBHNTVAWMJ-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.76
Rot. Bonds8

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

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate (PubChem CID 16797385) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate
PubChem CID16797385
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C22H23N3O5/c1-4-24(5-2)20-12-11-17(25(27)28)13-18(20)22(26)29-14-19-15(3)30-21(23-19)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3
InChIKeyCRTLGBHNTVAWMJ-UHFFFAOYSA-N
XLogP4.76
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-chloro-4-nitrobenzoate
CID 16961571
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 41479471
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 16797367
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16610957
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 16961576
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(diethylamino)-5-nitrobenzoate
CID 18268466
(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 3,4-dichlorobenzoate
CID 16588714
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-(methoxymethyl)benzoate
CID 18145195

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate (CID 16797385) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate is CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCc1nc(-c2ccccc2)oc1C.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate?
The InChIKey is CRTLGBHNTVAWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-24(5-2)20-12-11-17(25(27)28)13-18(20)22(26)29-14-19-15(3)30-21(23-19)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate has a molecular weight of 409.44 g/mol, XLogP of 4.76, 8 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 2-(diethylamino)-5-nitrobenzoate is sourced from PubChem (CID 16797385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).