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

C18H13ClN2O5 — CID 16961571

IUPAC(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H13ClN2O5/c1-11-16(20-17(26-11)12-5-3-2-4-6-12)10-25-18(22)14-8-7-13(21(23)24)9-15(14)19/h2-9H,10H2,1H3
InChIKeyHYYRUBSQRDPPAA-UHFFFAOYSA-N
MW372.76 g/mol
LogP4.57
Rot. Bonds5

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

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate (PubChem CID 16961571) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
PubChem CID16961571
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
SMILESCc1oc(-c2ccccc2)nc1COC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H13ClN2O5/c1-11-16(20-17(26-11)12-5-3-2-4-6-12)10-25-18(22)14-8-7-13(21(23)24)9-15(14)19/h2-9H,10H2,1H3
InChIKeyHYYRUBSQRDPPAA-UHFFFAOYSA-N
XLogP4.57
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 54.57
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

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate
CID 16797385
(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 3,4-dichlorobenzoate
CID 16588714
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
(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
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2,4-dimethoxybenzoate
CID 16588780
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 16588695
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16610957
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 41479471

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate (CID 16961571) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate is Cc1oc(-c2ccccc2)nc1COC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate?
The InChIKey is HYYRUBSQRDPPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c1-11-16(20-17(26-11)12-5-3-2-4-6-12)10-25-18(22)14-8-7-13(21(23)24)9-15(14)19/h2-9H,10H2,1H3.
What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate?
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate has a molecular weight of 372.76 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 16961571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).