methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate

C21H16N4O5 — CID 86282373

IUPACmethyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H16N4O5/c1-12-3-5-13(6-4-12)15-11-14(21(26)29-2)7-8-16(15)22-17-9-10-18(25(27)28)20-19(17)23-30-24-20/h3-11,22H,1-2H3
InChIKeyRQIVQXFEBIUJQL-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.64
Rot. Bonds5

About methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate

methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate (PubChem CID 86282373) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
PubChem CID86282373
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Namemethyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C21H16N4O5/c1-12-3-5-13(6-4-12)15-11-14(21(26)29-2)7-8-16(15)22-17-9-10-18(25(27)28)20-19(17)23-30-24-20/h3-11,22H,1-2H3
InChIKeyRQIVQXFEBIUJQL-UHFFFAOYSA-N
XLogP4.64
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
The IUPAC name of methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate (CID 86282373) is methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
The canonical SMILES for methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate is COC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(-c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
The InChIKey is RQIVQXFEBIUJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5/c1-12-3-5-13(6-4-12)15-11-14(21(26)29-2)7-8-16(15)22-17-9-10-18(25(27)28)20-19(17)23-30-24-20/h3-11,22H,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate?
methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate has a molecular weight of 404.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate is sourced from PubChem (CID 86282373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).