N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide

C23H20N2O6 — CID 19645248

IUPACN-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
SMILESCOc1ccc(C(=O)C(C)Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C23H20N2O6/c1-15(22(26)16-5-11-20(30-2)12-6-16)31-21-13-7-18(8-14-21)24-23(27)17-3-9-19(10-4-17)25(28)29/h3-15H,1-2H3,(H,24,27)
InChIKeyBROSMZWUIZYWDX-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.51
Rot. Bonds8

About N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide

N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide (PubChem CID 19645248) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
PubChem CID19645248
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC NameN-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
SMILESCOc1ccc(C(=O)C(C)Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C23H20N2O6/c1-15(22(26)16-5-11-20(30-2)12-6-16)31-21-13-7-18(8-14-21)24-23(27)17-3-9-19(10-4-17)25(28)29/h3-15H,1-2H3,(H,24,27)
InChIKeyBROSMZWUIZYWDX-UHFFFAOYSA-N
XLogP4.51
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.51
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

N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645148
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
4-[2-(4-methoxyphenoxy)propanoylamino]-N-(4-methoxyphenyl)benzamide
CID 55504736
N-[4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 41065885
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
4-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 8884358
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 7931835
N-[4-[2-(4-methoxy-2-nitrophenoxy)propanoyl]phenyl]acetamide
CID 154763377
2-methylpropyl 2-[4-[(4-methoxyphenyl)carbamoyl]phenoxy]propanoate
CID 5087489
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide (CID 19645248) is N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide is COc1ccc(C(=O)C(C)Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide?
The InChIKey is BROSMZWUIZYWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-15(22(26)16-5-11-20(30-2)12-6-16)31-21-13-7-18(8-14-21)24-23(27)17-3-9-19(10-4-17)25(28)29/h3-15H,1-2H3,(H,24,27).
What are the key properties of N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide?
N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide has a molecular weight of 420.42 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 19645248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).