[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone

C25H21ClN2O5 — CID 26081198

IUPAC[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H21ClN2O5/c26-20-8-11-23(22(16-20)28(31)32)33-21-9-6-19(7-10-21)25(30)27-14-12-18(13-15-27)24(29)17-4-2-1-3-5-17/h1-11,16,18H,12-15H2
InChIKeyFNLUOHCXYAULSX-UHFFFAOYSA-N
MW464.91 g/mol
LogP5.78
Rot. Bonds6

About [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone

[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone (PubChem CID 26081198) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
PubChem CID26081198
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H21ClN2O5/c26-20-8-11-23(22(16-20)28(31)32)33-21-9-6-19(7-10-21)25(30)27-14-12-18(13-15-27)24(29)17-4-2-1-3-5-17/h1-11,16,18H,12-15H2
InChIKeyFNLUOHCXYAULSX-UHFFFAOYSA-N
XLogP5.78
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 55.78
H-Bond Donors ≤ 50
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'}

Analyze [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 2743488
[2-(aminomethyl)piperidin-1-yl]-[4-(4-chloro-2-nitrophenoxy)phenyl]methanone;hydrochloride
CID 119468687
[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579485
[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651110
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
[1-(2,5-dichlorobenzoyl)piperidin-4-yl]-phenylmethanone
CID 17449620
[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone
CID 132771528
(2S)-1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038736
4-(4-chloro-2-nitrophenoxy)-N-[3-(cyclopropanecarbonylamino)phenyl]benzamide
CID 46570508
1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
CID 9112357
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone (CID 26081198) is [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is FNLUOHCXYAULSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c26-20-8-11-23(22(16-20)28(31)32)33-21-9-6-19(7-10-21)25(30)27-14-12-18(13-15-27)24(29)17-4-2-1-3-5-17/h1-11,16,18H,12-15H2.
What are the key properties of [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone?
[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 464.91 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 26081198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).