2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide

C22H16ClN3O4 — CID 1365274

IUPAC2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
SMILESCCc1ccc2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1
InChIInChI=1S/C22H16ClN3O4/c1-2-13-6-9-20-19(10-13)25-22(30-20)14-4-3-5-15(11-14)24-21(27)17-12-16(26(28)29)7-8-18(17)23/h3-12H,2H2,1H3,(H,24,27)
InChIKeyQQKBNZFZFOSTFD-UHFFFAOYSA-N
MW421.84 g/mol
LogP5.87
Rot. Bonds5

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

2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide (PubChem CID 1365274) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
PubChem CID1365274
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
SMILESCCc1ccc2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1
InChIInChI=1S/C22H16ClN3O4/c1-2-13-6-9-20-19(10-13)25-22(30-20)14-4-3-5-15(11-14)24-21(27)17-12-16(26(28)29)7-8-18(17)23/h3-12H,2H2,1H3,(H,24,27)
InChIKeyQQKBNZFZFOSTFD-UHFFFAOYSA-N
XLogP5.87
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 55.87
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 2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide (CID 1365274) is 2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide is CCc1ccc2oc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nc2c1.
What is the InChIKey of 2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide?
The InChIKey is QQKBNZFZFOSTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c1-2-13-6-9-20-19(10-13)25-22(30-20)14-4-3-5-15(11-14)24-21(27)17-12-16(26(28)29)7-8-18(17)23/h3-12H,2H2,1H3,(H,24,27).
What are the key properties of 2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide?
2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide has a molecular weight of 421.84 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide is sourced from PubChem (CID 1365274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).