N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide

C24H21N3O5 — CID 4545089

IUPACN-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O5/c1-14(2)15-8-11-22-19(12-15)26-24(32-22)16-9-10-21(31-3)18(13-16)25-23(28)17-6-4-5-7-20(17)27(29)30/h4-14H,1-3H3,(H,25,28)
InChIKeyIASKTQOLTQVQRJ-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.79
Rot. Bonds6

About N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide

N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide (PubChem CID 4545089) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
PubChem CID4545089
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC NameN-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
SMILESCOc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O5/c1-14(2)15-8-11-22-19(12-15)26-24(32-22)16-9-10-21(31-3)18(13-16)25-23(28)17-6-4-5-7-20(17)27(29)30/h4-14H,1-3H3,(H,25,28)
InChIKeyIASKTQOLTQVQRJ-UHFFFAOYSA-N
XLogP5.79
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide (CID 4545089) is N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide is COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
The InChIKey is IASKTQOLTQVQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14(2)15-8-11-22-19(12-15)26-24(32-22)16-9-10-21(31-3)18(13-16)25-23(28)17-6-4-5-7-20(17)27(29)30/h4-14H,1-3H3,(H,25,28).
What are the key properties of N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide?
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide has a molecular weight of 431.45 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 4545089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).