N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide

C22H18N2O6 — CID 8007533

IUPACN-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide
SMILESCOc1ccc(OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O6/c1-29-18-11-12-21(19(13-18)24(27)28)30-14-20(25)15-7-9-17(10-8-15)23-22(26)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,23,26)
InChIKeyISVBAESCQHOTCL-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.12
Rot. Bonds8

About N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide

N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide (PubChem CID 8007533) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide
PubChem CID8007533
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC NameN-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide
SMILESCOc1ccc(OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O6/c1-29-18-11-12-21(19(13-18)24(27)28)30-14-20(25)15-7-9-17(10-8-15)23-22(26)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,23,26)
InChIKeyISVBAESCQHOTCL-UHFFFAOYSA-N
XLogP4.12
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.12
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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Related Compounds

methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127
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1-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]pyrrolidin-2-one
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N-(3-chlorophenyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473683
N-[4-[2-(2-iodophenoxy)acetyl]phenyl]benzamide
CID 38879314
N-[4-(2-nitrophenoxy)phenyl]benzamide
CID 9110945
N-(2,6-difluorophenyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473647
N-(2-tert-butylphenyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
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3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1255593

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide?
The IUPAC name of N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide (CID 8007533) is N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide?
The canonical SMILES for N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide is COc1ccc(OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide?
The InChIKey is ISVBAESCQHOTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-18-11-12-21(19(13-18)24(27)28)30-14-20(25)15-7-9-17(10-8-15)23-22(26)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,23,26).
What are the key properties of N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide?
N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide has a molecular weight of 406.39 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide is sourced from PubChem (CID 8007533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).