N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide

C22H15N3O4 — CID 11440540

IUPACN-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(Oc2cccc3cnccc23)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15N3O4/c26-22(15-4-8-18(9-5-15)25(27)28)24-17-6-10-19(11-7-17)29-21-3-1-2-16-14-23-13-12-20(16)21/h1-14H,(H,24,26)
InChIKeyLDYDJTXIRUSIEH-UHFFFAOYSA-N
MW385.38 g/mol
LogP5.19
Rot. Bonds5

About N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide

N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide (PubChem CID 11440540) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide
PubChem CID11440540
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC NameN-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(Oc2cccc3cnccc23)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15N3O4/c26-22(15-4-8-18(9-5-15)25(27)28)24-17-6-10-19(11-7-17)29-21-3-1-2-16-14-23-13-12-20(16)21/h1-14H,(H,24,26)
InChIKeyLDYDJTXIRUSIEH-UHFFFAOYSA-N
XLogP5.19
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.38
LogP ≤ 55.19
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-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide?
The IUPAC name of N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide (CID 11440540) is N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide?
The canonical SMILES for N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide is O=C(Nc1ccc(Oc2cccc3cnccc23)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide?
The InChIKey is LDYDJTXIRUSIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-22(15-4-8-18(9-5-15)25(27)28)24-17-6-10-19(11-7-17)29-21-3-1-2-16-14-23-13-12-20(16)21/h1-14H,(H,24,26).
What are the key properties of N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide?
N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide has a molecular weight of 385.38 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide is sourced from PubChem (CID 11440540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).