N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide

C21H16BrClN2O4 — CID 2959606

IUPACN-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])NC(c1ccccc1)c1ccccc1Br
InChIInChI=1S/C21H16BrClN2O4/c22-17-9-5-4-8-16(17)21(14-6-2-1-3-7-14)24-20(26)13-29-19-11-10-15(23)12-18(19)25(27)28/h1-12,21H,13H2,(H,24,26)
InChIKeySJUZAHHEAOSAMG-UHFFFAOYSA-N
MW475.73 g/mol
LogP5.30
Rot. Bonds7

About N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide

N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide (PubChem CID 2959606) has the molecular formula C21H16BrClN2O4 and a molecular weight of 475.73 g/mol. Its IUPAC name is N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide
PubChem CID2959606
Molecular FormulaC21H16BrClN2O4
Molecular Weight475.73 g/mol
Exact Mass474.00
IUPAC NameN-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])NC(c1ccccc1)c1ccccc1Br
InChIInChI=1S/C21H16BrClN2O4/c22-17-9-5-4-8-16(17)21(14-6-2-1-3-7-14)24-20(26)13-29-19-11-10-15(23)12-18(19)25(27)28/h1-12,21H,13H2,(H,24,26)
InChIKeySJUZAHHEAOSAMG-UHFFFAOYSA-N
XLogP5.30
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.73
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide?
The IUPAC name of N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide (CID 2959606) is N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide is O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NC(c1ccccc1)c1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide?
The InChIKey is SJUZAHHEAOSAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O4/c22-17-9-5-4-8-16(17)21(14-6-2-1-3-7-14)24-20(26)13-29-19-11-10-15(23)12-18(19)25(27)28/h1-12,21H,13H2,(H,24,26).
What are the key properties of N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide?
N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide has a molecular weight of 475.73 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)-phenylmethyl]-2-(4-chloro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 2959606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).