4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one

C22H26N2O6 — CID 108534850

IUPAC4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C22H26N2O6/c1-15-4-6-17(7-5-15)30-12-2-3-20(27)23-8-10-24(11-9-23)22(29)16-13-18(25)21(28)19(26)14-16/h4-7,13-14,25-26,28H,2-3,8-12H2,1H3
InChIKeyPBHPBLFWIBHVRW-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.26
Rot. Bonds6

About 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one

4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 108534850) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
PubChem CID108534850
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C22H26N2O6/c1-15-4-6-17(7-5-15)30-12-2-3-20(27)23-8-10-24(11-9-23)22(29)16-13-18(25)21(28)19(26)14-16/h4-7,13-14,25-26,28H,2-3,8-12H2,1H3
InChIKeyPBHPBLFWIBHVRW-UHFFFAOYSA-N
XLogP2.26
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108534866
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 108534832
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
1-[4-(2-bromobenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534152
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625
2-(4-chlorophenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534860
2-ethyl-1-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]butan-1-one
CID 108536117
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534571
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one (CID 108534850) is 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one is Cc1ccc(OCCCC(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1.
What is the InChIKey of 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is PBHPBLFWIBHVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-15-4-6-17(7-5-15)30-12-2-3-20(27)23-8-10-24(11-9-23)22(29)16-13-18(25)21(28)19(26)14-16/h4-7,13-14,25-26,28H,2-3,8-12H2,1H3.
What are the key properties of 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one?
4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 414.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108534850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).