3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one

C27H24Cl2N4O5 — CID 3792108

IUPAC3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one
SMILESO=C1C(C=NOCc2ccc(Cl)cc2)CN(c2ccc([N+](=O)[O-])cc2)CC1C=NOCc1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N4O5/c28-23-5-1-19(2-6-23)17-37-30-13-21-15-32(25-9-11-26(12-10-25)33(35)36)16-22(27(21)34)14-31-38-18-20-3-7-24(29)8-4-20/h1-14,21-22H,15-18H2
InChIKeyXQFUTZSIYAKFMJ-UHFFFAOYSA-N
MW555.42 g/mol
LogP5.93
Rot. Bonds10

About 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one

3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one (PubChem CID 3792108) has the molecular formula C27H24Cl2N4O5 and a molecular weight of 555.42 g/mol. Its IUPAC name is 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one
PubChem CID3792108
Molecular FormulaC27H24Cl2N4O5
Molecular Weight555.42 g/mol
Exact Mass554.11
IUPAC Name3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one
SMILESO=C1C(C=NOCc2ccc(Cl)cc2)CN(c2ccc([N+](=O)[O-])cc2)CC1C=NOCc1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N4O5/c28-23-5-1-19(2-6-23)17-37-30-13-21-15-32(25-9-11-26(12-10-25)33(35)36)16-22(27(21)34)14-31-38-18-20-3-7-24(29)8-4-20/h1-14,21-22H,15-18H2
InChIKeyXQFUTZSIYAKFMJ-UHFFFAOYSA-N
XLogP5.93
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one 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

3,5-bis[(E)-(4-methylphenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one
CID 20850966
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
(Z)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(4-nitrophenyl)methoxy]methanimine
CID 6267892
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 3562794
CID 70381437
CID 70381437
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
(E)-1-(4-nitrophenyl)-N-phenylmethoxymethanimine
CID 13147214
1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
CID 66195237
N-[(4-chlorophenyl)methyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590755
(E)-N-[(4-chlorophenyl)methoxy]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 10707121
1-chloro-4-nitrobenzene;ethane
CID 90737802

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one?
The IUPAC name of 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one (CID 3792108) is 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one.
What is the SMILES notation for 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one?
The canonical SMILES for 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one is O=C1C(C=NOCc2ccc(Cl)cc2)CN(c2ccc([N+](=O)[O-])cc2)CC1C=NOCc1ccc(Cl)cc1.
What is the InChIKey of 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one?
The InChIKey is XQFUTZSIYAKFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O5/c28-23-5-1-19(2-6-23)17-37-30-13-21-15-32(25-9-11-26(12-10-25)33(35)36)16-22(27(21)34)14-31-38-18-20-3-7-24(29)8-4-20/h1-14,21-22H,15-18H2.
What are the key properties of 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one?
3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one has a molecular weight of 555.42 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-chlorophenyl)methoxyiminomethyl]-1-(4-nitrophenyl)piperidin-4-one is sourced from PubChem (CID 3792108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).