methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate

C26H25N3O5 — CID 3507894

IUPACmethyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC(=O)c3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H25N3O5/c1-34-26(31)22-11-12-23(24(17-22)29(32)33)28-15-13-27(14-16-28)18-25(30)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3
InChIKeyYWXUAJWEOQAAHN-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.05
Rot. Bonds7

About methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate

methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate (PubChem CID 3507894) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate
PubChem CID3507894
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Namemethyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC(=O)c3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H25N3O5/c1-34-26(31)22-11-12-23(24(17-22)29(32)33)28-15-13-27(14-16-28)18-25(30)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3
InChIKeyYWXUAJWEOQAAHN-UHFFFAOYSA-N
XLogP4.05
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate (CID 3507894) is methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(CC(=O)c3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate?
The InChIKey is YWXUAJWEOQAAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-34-26(31)22-11-12-23(24(17-22)29(32)33)28-15-13-27(14-16-28)18-25(30)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3.
What are the key properties of methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate?
methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate has a molecular weight of 459.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[4-[2-oxo-2-(4-phenylphenyl)ethyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 3507894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).