1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one

C20H20N2O6 — CID 163738613

IUPAC1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
SMILESCOc1cc(C(=O)N2CCC(=O)CC2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C20H20N2O6/c1-27-18-11-16(20(24)21-9-7-15(23)8-10-21)17(22(25)26)12-19(18)28-13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyLFVDTFLKAHCZDG-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.99
Rot. Bonds6

About 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one

1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one (PubChem CID 163738613) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one.

Molecular Properties

Compound Name1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
PubChem CID163738613
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
SMILESCOc1cc(C(=O)N2CCC(=O)CC2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C20H20N2O6/c1-27-18-11-16(20(24)21-9-7-15(23)8-10-21)17(22(25)26)12-19(18)28-13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyLFVDTFLKAHCZDG-UHFFFAOYSA-N
XLogP2.99
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
CID 143515872
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
(2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid
CID 155026021
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
CID 59440076
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
[5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 51125348
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one?
The IUPAC name of 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one (CID 163738613) is 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one.
What is the SMILES notation for 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one?
The canonical SMILES for 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one is COc1cc(C(=O)N2CCC(=O)CC2)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one?
The InChIKey is LFVDTFLKAHCZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-27-18-11-16(20(24)21-9-7-15(23)8-10-21)17(22(25)26)12-19(18)28-13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one?
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one has a molecular weight of 384.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one is sourced from PubChem (CID 163738613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).