4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid

C24H22ClN3O4 — CID 170329974

IUPAC4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H22ClN3O4/c25-20-5-1-17(2-6-20)23-10-9-22(28(31)32)15-19(23)16-26-11-13-27(14-12-26)21-7-3-18(4-8-21)24(29)30/h1-10,15H,11-14,16H2,(H,29,30)
InChIKeyGGVDVFVLMDHSBU-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.94
Rot. Bonds6

About 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid

4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 170329974) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid
PubChem CID170329974
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H22ClN3O4/c25-20-5-1-17(2-6-20)23-10-9-22(28(31)32)15-19(23)16-26-11-13-27(14-12-26)21-7-3-18(4-8-21)24(29)30/h1-10,15H,11-14,16H2,(H,29,30)
InChIKeyGGVDVFVLMDHSBU-UHFFFAOYSA-N
XLogP4.94
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.94
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-[4-[[5-amino-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 170329771
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
CID 11608998
1-[(5-nitro-2-phenylphenyl)methyl]pyrrolidine
CID 101448759
benzene;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-sulfonylbenzamide
CID 174652747
4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 70305615
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide
CID 46842674
1-(4-chlorophenyl)-4-[(2-phenylphenyl)methyl]piperazine
CID 71602582
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid (CID 170329974) is 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is GGVDVFVLMDHSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-20-5-1-17(2-6-20)23-10-9-22(28(31)32)15-19(23)16-26-11-13-27(14-12-26)21-7-3-18(4-8-21)24(29)30/h1-10,15H,11-14,16H2,(H,29,30).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid?
4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 451.91 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-5-nitrophenyl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 170329974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).