N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide

C23H19N3O4 — CID 1100244

IUPACN-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
SMILESCc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C23H19N3O4/c1-13-9-15(3)21-20(10-13)25-23(30-21)17-8-7-14(2)19(12-17)24-22(27)16-5-4-6-18(11-16)26(28)29/h4-12H,1-3H3,(H,24,27)
InChIKeyOIYNIULYIODNSU-UHFFFAOYSA-N
MW401.42 g/mol
LogP5.58
Rot. Bonds4

About N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide

N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide (PubChem CID 1100244) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
PubChem CID1100244
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC NameN-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide
SMILESCc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C23H19N3O4/c1-13-9-15(3)21-20(10-13)25-23(30-21)17-8-7-14(2)19(12-17)24-22(27)16-5-4-6-18(11-16)26(28)29/h4-12H,1-3H3,(H,24,27)
InChIKeyOIYNIULYIODNSU-UHFFFAOYSA-N
XLogP5.58
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide (CID 1100244) is N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide is Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4)c3)nc2c1.
What is the InChIKey of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide?
The InChIKey is OIYNIULYIODNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-13-9-15(3)21-20(10-13)25-23(30-21)17-8-7-14(2)19(12-17)24-22(27)16-5-4-6-18(11-16)26(28)29/h4-12H,1-3H3,(H,24,27).
What are the key properties of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide?
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide has a molecular weight of 401.42 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 1100244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).