methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline

C22H20N4O6 — CID 68987505

IUPACmethyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline
SMILESCOC(=O)CCc1ncc(-c2ccc([N+](=O)[O-])cc2)o1.Nc1ccc(-c2cnco2)cc1
InChIInChI=1S/C13H12N2O5.C9H8N2O/c1-19-13(16)7-6-12-14-8-11(20-12)9-2-4-10(5-3-9)15(17)18;10-8-3-1-7(2-4-8)9-5-11-6-12-9/h2-5,8H,6-7H2,1H3;1-6H,10H2
InChIKeyWSNAUIXSDBIDKO-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.28
Rot. Bonds6

About methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline

methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline (PubChem CID 68987505) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound Namemethyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline
PubChem CID68987505
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC Namemethyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline
SMILESCOC(=O)CCc1ncc(-c2ccc([N+](=O)[O-])cc2)o1.Nc1ccc(-c2cnco2)cc1
InChIInChI=1S/C13H12N2O5.C9H8N2O/c1-19-13(16)7-6-12-14-8-11(20-12)9-2-4-10(5-3-9)15(17)18;10-8-3-1-7(2-4-8)9-5-11-6-12-9/h2-5,8H,6-7H2,1H3;1-6H,10H2
InChIKeyWSNAUIXSDBIDKO-UHFFFAOYSA-N
XLogP4.28
TPSA147.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline?
The IUPAC name of methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline (CID 68987505) is methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline.
What is the SMILES notation for methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline?
The canonical SMILES for methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline is COC(=O)CCc1ncc(-c2ccc([N+](=O)[O-])cc2)o1.Nc1ccc(-c2cnco2)cc1.
What is the InChIKey of methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline?
The InChIKey is WSNAUIXSDBIDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5.C9H8N2O/c1-19-13(16)7-6-12-14-8-11(20-12)9-2-4-10(5-3-9)15(17)18;10-8-3-1-7(2-4-8)9-5-11-6-12-9/h2-5,8H,6-7H2,1H3;1-6H,10H2.
What are the key properties of methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline?
methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline has a molecular weight of 436.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 68987505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).