N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide

C22H16ClN3O5 — CID 3620371

IUPACN-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)c3)oc2c1
InChIInChI=1S/C22H16ClN3O5/c1-13-2-9-18-20(10-13)31-22(25-18)14-3-8-17(23)19(11-14)24-21(27)12-30-16-6-4-15(5-7-16)26(28)29/h2-11H,12H2,1H3,(H,24,27)
InChIKeyWDISKECIFPYRNA-UHFFFAOYSA-N
MW437.84 g/mol
LogP5.38
Rot. Bonds6

About N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide

N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 3620371) has the molecular formula C22H16ClN3O5 and a molecular weight of 437.84 g/mol. Its IUPAC name is N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID3620371
Molecular FormulaC22H16ClN3O5
Molecular Weight437.84 g/mol
Exact Mass437.08
IUPAC NameN-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)c3)oc2c1
InChIInChI=1S/C22H16ClN3O5/c1-13-2-9-18-20(10-13)31-22(25-18)14-3-8-17(23)19(11-14)24-21(27)12-30-16-6-4-15(5-7-16)26(28)29/h2-11H,12H2,1H3,(H,24,27)
InChIKeyWDISKECIFPYRNA-UHFFFAOYSA-N
XLogP5.38
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.84
LogP ≤ 55.38
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-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide (CID 3620371) is N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide is Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)c3)oc2c1.
What is the InChIKey of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is WDISKECIFPYRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O5/c1-13-2-9-18-20(10-13)31-22(25-18)14-3-8-17(23)19(11-14)24-21(27)12-30-16-6-4-15(5-7-16)26(28)29/h2-11H,12H2,1H3,(H,24,27).
What are the key properties of N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 437.84 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 3620371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).