2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide

C23H16ClN3O4 — CID 24675881

IUPAC2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NCC#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H16ClN3O4/c24-20-15-17(27(30)31)12-13-18(20)23(29)26-21-11-5-4-10-19(21)22(28)25-14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-13,15H,14H2,(H,25,28)(H,26,29)
InChIKeyWOVRIKGPBBCLBS-UHFFFAOYSA-N
MW433.85 g/mol
LogP4.28
Rot. Bonds5

About 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide

2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide (PubChem CID 24675881) has the molecular formula C23H16ClN3O4 and a molecular weight of 433.85 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
PubChem CID24675881
Molecular FormulaC23H16ClN3O4
Molecular Weight433.85 g/mol
Exact Mass433.08
IUPAC Name2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)NCC#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H16ClN3O4/c24-20-15-17(27(30)31)12-13-18(20)23(29)26-21-11-5-4-10-19(21)22(28)25-14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-13,15H,14H2,(H,25,28)(H,26,29)
InChIKeyWOVRIKGPBBCLBS-UHFFFAOYSA-N
XLogP4.28
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.28
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-N-[2-[3-(N-methylanilino)propylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239514
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-chloro-4-nitro-N-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]benzamide
CID 36769210
6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide
CID 75413903
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide
CID 90551591
2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 55961225
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide (CID 24675881) is 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide is O=C(Nc1ccccc1C(=O)NCC#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide?
The InChIKey is WOVRIKGPBBCLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4/c24-20-15-17(27(30)31)12-13-18(20)23(29)26-21-11-5-4-10-19(21)22(28)25-14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-13,15H,14H2,(H,25,28)(H,26,29).
What are the key properties of 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide?
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide has a molecular weight of 433.85 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 24675881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).