3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid

C20H21N3O6 — CID 4740855

IUPAC3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)CCOc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C20H21N3O6/c24-19(8-13-29-18-6-4-16(5-7-18)23(27)28)22-11-9-21(10-12-22)17-3-1-2-15(14-17)20(25)26/h1-7,14H,8-13H2,(H,25,26)
InChIKeyFANSYTPUUNSGHI-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.41
Rot. Bonds7

About 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid

3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid (PubChem CID 4740855) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid
PubChem CID4740855
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)CCOc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C20H21N3O6/c24-19(8-13-29-18-6-4-16(5-7-18)23(27)28)22-11-9-21(10-12-22)17-3-1-2-15(14-17)20(25)26/h1-7,14H,8-13H2,(H,25,26)
InChIKeyFANSYTPUUNSGHI-UHFFFAOYSA-N
XLogP2.41
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid
CID 4740871
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
N-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 55742947
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
CID 3891451
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid (CID 4740855) is 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid is O=C(O)c1cccc(N2CCN(C(=O)CCOc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid?
The InChIKey is FANSYTPUUNSGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-19(8-13-29-18-6-4-16(5-7-18)23(27)28)22-11-9-21(10-12-22)17-3-1-2-15(14-17)20(25)26/h1-7,14H,8-13H2,(H,25,26).
What are the key properties of 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid?
3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid has a molecular weight of 399.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 4740855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).