1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one

C24H28ClN3O6 — CID 55923277

IUPAC1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCOc1cc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28ClN3O6/c1-16(2)4-9-23(29)26-10-12-27(13-11-26)24(30)17-5-7-21(22(14-17)33-3)34-20-8-6-18(25)15-19(20)28(31)32/h5-8,14-16H,4,9-13H2,1-3H3
InChIKeyCZWHPUDFQDGWKY-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.77
Rot. Bonds8

About 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one

1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 55923277) has the molecular formula C24H28ClN3O6 and a molecular weight of 489.96 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one
PubChem CID55923277
Molecular FormulaC24H28ClN3O6
Molecular Weight489.96 g/mol
Exact Mass489.17
IUPAC Name1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCOc1cc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C24H28ClN3O6/c1-16(2)4-9-23(29)26-10-12-27(13-11-26)24(30)17-5-7-21(22(14-17)33-3)34-20-8-6-18(25)15-19(20)28(31)32/h5-8,14-16H,4,9-13H2,1-3H3
InChIKeyCZWHPUDFQDGWKY-UHFFFAOYSA-N
XLogP4.77
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.77
H-Bond Donors ≤ 50
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

4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 46811183
[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575768
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
CID 97062743
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one (CID 55923277) is 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one is COc1cc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is CZWHPUDFQDGWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O6/c1-16(2)4-9-23(29)26-10-12-27(13-11-26)24(30)17-5-7-21(22(14-17)33-3)34-20-8-6-18(25)15-19(20)28(31)32/h5-8,14-16H,4,9-13H2,1-3H3.
What are the key properties of 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one?
1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 489.96 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 55923277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).