2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione

C24H34N2O5 — CID 56836722

IUPAC2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOc2cc(C)ncn2)=C(C)C1=O
InChIInChI=1S/C24H34N2O5/c1-17-15-20(26-16-25-17)31-14-12-10-8-6-5-7-9-11-13-19-18(2)21(27)23(29-3)24(30-4)22(19)28/h15-16H,5-14H2,1-4H3
InChIKeyBWRQIPRGCBIEJQ-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.65
Rot. Bonds14

About 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 56836722) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID56836722
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOc2cc(C)ncn2)=C(C)C1=O
InChIInChI=1S/C24H34N2O5/c1-17-15-20(26-16-25-17)31-14-12-10-8-6-5-7-9-11-13-19-18(2)21(27)23(29-3)24(30-4)22(19)28/h15-16H,5-14H2,1-4H3
InChIKeyBWRQIPRGCBIEJQ-UHFFFAOYSA-N
XLogP4.65
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione (CID 56836722) is 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCOc2cc(C)ncn2)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BWRQIPRGCBIEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-17-15-20(26-16-25-17)31-14-12-10-8-6-5-7-9-11-13-19-18(2)21(27)23(29-3)24(30-4)22(19)28/h15-16H,5-14H2,1-4H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 430.55 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56836722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).