3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C26H27N3O7 — CID 17368444

IUPAC3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.COc1cccc(C(=O)O)c1
InChIInChI=1S/C18H19N3O4.C8H8O3/c1-25-17-4-2-3-14(13-17)18(22)20-11-9-19(10-12-20)15-5-7-16(8-6-15)21(23)24;1-11-7-4-2-3-6(5-7)8(9)10/h2-8,13H,9-12H2,1H3;2-5H,1H3,(H,9,10)
InChIKeyVEKVXGTXCSADHK-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.96
Rot. Bonds6

About 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 17368444) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID17368444
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.COc1cccc(C(=O)O)c1
InChIInChI=1S/C18H19N3O4.C8H8O3/c1-25-17-4-2-3-14(13-17)18(22)20-11-9-19(10-12-20)15-5-7-16(8-6-15)21(23)24;1-11-7-4-2-3-6(5-7)8(9)10/h2-8,13H,9-12H2,1H3;2-5H,1H3,(H,9,10)
InChIKeyVEKVXGTXCSADHK-UHFFFAOYSA-N
XLogP3.96
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
(3-methoxyphenyl)-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079051
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270
(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574291
[4-[4-(diethylamino)phenyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113078833
[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3931977
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
CID 55574383
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872

Frequently Asked Questions

What is the IUPAC name of 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 17368444) is 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is VEKVXGTXCSADHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4.C8H8O3/c1-25-17-4-2-3-14(13-17)18(22)20-11-9-19(10-12-20)15-5-7-16(8-6-15)21(23)24;1-11-7-4-2-3-6(5-7)8(9)10/h2-8,13H,9-12H2,1H3;2-5H,1H3,(H,9,10).
What are the key properties of 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 493.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17368444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).