[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone

C28H36N4O8 — CID 3406813

IUPAC[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OCCCCC)CC1
InChIInChI=1S/C28H36N4O8/c1-3-5-7-17-39-25-11-9-21(31(35)36)19-23(25)27(33)29-13-15-30(16-14-29)28(34)24-20-22(32(37)38)10-12-26(24)40-18-8-6-4-2/h9-12,19-20H,3-8,13-18H2,1-2H3
InChIKeyJDBPTXUYTCCRFO-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.24
Rot. Bonds14

About [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone

[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone (PubChem CID 3406813) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
PubChem CID3406813
Molecular FormulaC28H36N4O8
Molecular Weight556.62 g/mol
Exact Mass556.25
IUPAC Name[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OCCCCC)CC1
InChIInChI=1S/C28H36N4O8/c1-3-5-7-17-39-25-11-9-21(31(35)36)19-23(25)27(33)29-13-15-30(16-14-29)28(34)24-20-22(32(37)38)10-12-26(24)40-18-8-6-4-2/h9-12,19-20H,3-8,13-18H2,1-2H3
InChIKeyJDBPTXUYTCCRFO-UHFFFAOYSA-N
XLogP5.24
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone 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

hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
N,N-diethyl-2-hexadecoxy-5-nitrobenzamide
CID 54545678
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
5-nitro-2-tetradecoxyphenol
CID 19747178
[2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 87768619
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 45044880
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637

Frequently Asked Questions

What is the IUPAC name of [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone?
The IUPAC name of [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone (CID 3406813) is [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone.
What is the SMILES notation for [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone?
The canonical SMILES for [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone is CCCCCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OCCCCC)CC1.
What is the InChIKey of [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone?
The InChIKey is JDBPTXUYTCCRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O8/c1-3-5-7-17-39-25-11-9-21(31(35)36)19-23(25)27(33)29-13-15-30(16-14-29)28(34)24-20-22(32(37)38)10-12-26(24)40-18-8-6-4-2/h9-12,19-20H,3-8,13-18H2,1-2H3.
What are the key properties of [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone?
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone has a molecular weight of 556.62 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone is sourced from PubChem (CID 3406813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).