2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline

C26H25N3O8 — CID 126639862

About 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline

2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline (PubChem CID 126639862) has the molecular formula C26H25N3O8 and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline.

Molecular Properties

• Compound Name: 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline
• PubChem CID: 126639862
• Molecular Formula: C26H25N3O8
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline
• SMILES: COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NCOc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H25N3O8/c1-32-22-10-5-16(11-21(22)27-15-36-19-8-6-18(7-9-19)29(30)31)20-14-28-37-25(20)17-12-23(33-2)26(35-4)24(13-17)34-3/h5-14,27H,15H2,1-4H3
• InChIKey: CXGKHELBOUZABA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 127.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline?

The IUPAC name of 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline (CID 126639862) is 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline.

What is the SMILES notation for 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline?

The canonical SMILES for 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline is COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NCOc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline?

The InChIKey is CXGKHELBOUZABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O8/c1-32-22-10-5-16(11-21(22)27-15-36-19-8-6-18(7-9-19)29(30)31)20-14-28-37-25(20)17-12-23(33-2)26(35-4)24(13-17)34-3/h5-14,27H,15H2,1-4H3.

What are the key properties of 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline?

2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline has a molecular weight of 507.50 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline is sourced from PubChem (CID 126639862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).