2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione

C21H32F3NO4 — CID 56836798

IUPAC2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCNCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C21H32F3NO4/c1-15-16(18(27)20(29-3)19(28-2)17(15)26)12-10-8-6-4-5-7-9-11-13-25-14-21(22,23)24/h25H,4-14H2,1-3H3
InChIKeySTTSQQDLGOMXKO-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.62
Rot. Bonds14

About 2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 56836798) has the molecular formula C21H32F3NO4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID56836798
Molecular FormulaC21H32F3NO4
Molecular Weight419.48 g/mol
Exact Mass419.23
IUPAC Name2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCNCC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C21H32F3NO4/c1-15-16(18(27)20(29-3)19(28-2)17(15)26)12-10-8-6-4-5-7-9-11-13-25-14-21(22,23)24/h25H,4-14H2,1-3H3
InChIKeySTTSQQDLGOMXKO-UHFFFAOYSA-N
XLogP4.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione (CID 56836798) is 2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCNCC(F)(F)F)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is STTSQQDLGOMXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3NO4/c1-15-16(18(27)20(29-3)19(28-2)17(15)26)12-10-8-6-4-5-7-9-11-13-25-14-21(22,23)24/h25H,4-14H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 419.48 g/mol, XLogP of 4.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[10-(2,2,2-trifluoroethylamino)decyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56836798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).