5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one

C30H42N2O4 — CID 46083955

IUPAC5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one
SMILESC=CCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1
InChIInChI=1S/C30H42N2O4/c1-4-5-6-7-8-9-10-11-12-30(34)32-15-13-31(14-16-32)21-27-20-28(33)29(23-35-27)36-22-26-18-24(2)17-25(3)19-26/h4,17-20,23H,1,5-16,21-22H2,2-3H3
InChIKeyZLMPFUVMBMHAIJ-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.79
Rot. Bonds14

About 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one

5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 46083955) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID46083955
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one
SMILESC=CCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1
InChIInChI=1S/C30H42N2O4/c1-4-5-6-7-8-9-10-11-12-30(34)32-15-13-31(14-16-32)21-27-20-28(33)29(23-35-27)36-22-26-18-24(2)17-25(3)19-26/h4,17-20,23H,1,5-16,21-22H2,2-3H3
InChIKeyZLMPFUVMBMHAIJ-UHFFFAOYSA-N
XLogP5.79
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one (CID 46083955) is 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one is C=CCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is ZLMPFUVMBMHAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-4-5-6-7-8-9-10-11-12-30(34)32-15-13-31(14-16-32)21-27-20-28(33)29(23-35-27)36-22-26-18-24(2)17-25(3)19-26/h4,17-20,23H,1,5-16,21-22H2,2-3H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 494.68 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methoxy]-2-[(4-undec-10-enoylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 46083955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).