2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide

C21H17N3O5 — CID 3618220

IUPAC2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17N3O5/c1-14(15-7-9-17(10-8-15)16-5-3-2-4-6-16)22-21(25)19-12-11-18(23(26)27)13-20(19)24(28)29/h2-14H,1H3,(H,22,25)
InChIKeyVUXWBTGGNSFMKX-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.66
Rot. Bonds6

About 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide

2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide (PubChem CID 3618220) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide
PubChem CID3618220
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17N3O5/c1-14(15-7-9-17(10-8-15)16-5-3-2-4-6-16)22-21(25)19-12-11-18(23(26)27)13-20(19)24(28)29/h2-14H,1H3,(H,22,25)
InChIKeyVUXWBTGGNSFMKX-UHFFFAOYSA-N
XLogP4.66
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.66
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 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide?
The IUPAC name of 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide (CID 3618220) is 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide.
What is the SMILES notation for 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide?
The canonical SMILES for 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide is CC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide?
The InChIKey is VUXWBTGGNSFMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-14(15-7-9-17(10-8-15)16-5-3-2-4-6-16)22-21(25)19-12-11-18(23(26)27)13-20(19)24(28)29/h2-14H,1H3,(H,22,25).
What are the key properties of 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide?
2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide has a molecular weight of 391.38 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[1-(4-phenylphenyl)ethyl]benzamide is sourced from PubChem (CID 3618220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).