N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide

C22H17ClN2O5 — CID 1328732

IUPACN-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C22H17ClN2O5/c1-14-6-9-16(12-19(14)23)24-22(27)18-4-2-3-5-21(18)30-13-20(26)15-7-10-17(11-8-15)25(28)29/h2-12H,13H2,1H3,(H,24,27)
InChIKeySJFDHCHGXKBMSJ-UHFFFAOYSA-N
MW424.84 g/mol
LogP5.07
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide

N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide (PubChem CID 1328732) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide
PubChem CID1328732
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C22H17ClN2O5/c1-14-6-9-16(12-19(14)23)24-22(27)18-4-2-3-5-21(18)30-13-20(26)15-7-10-17(11-8-15)25(28)29/h2-12H,13H2,1H3,(H,24,27)
InChIKeySJFDHCHGXKBMSJ-UHFFFAOYSA-N
XLogP5.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.84
LogP ≤ 55.07
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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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(2-methoxyethoxy)benzamide
CID 17355384
N-[(Z)-3-(3-chloro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497184
N-(3-chloro-4-methylphenyl)-2-propan-2-yloxybenzamide
CID 17045551
2-(2-amino-2-oxoethoxy)-N-(2-methyl-5-nitrophenyl)benzamide
CID 34795494
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844
2-(2-methoxyethoxy)-N-(4-methyl-3-nitrophenyl)benzamide
CID 60567354
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
1-(2-chlorophenyl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766252
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
N-(3-chloro-4-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38763807
2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126257728

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide (CID 1328732) is N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide is Cc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide?
The InChIKey is SJFDHCHGXKBMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-14-6-9-16(12-19(14)23)24-22(27)18-4-2-3-5-21(18)30-13-20(26)15-7-10-17(11-8-15)25(28)29/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide?
N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide has a molecular weight of 424.84 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethoxy]benzamide is sourced from PubChem (CID 1328732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).