2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione

C23H37NO4 — CID 56836870

IUPAC2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN2CCCC2)=C(C)C1=O
InChIInChI=1S/C23H37NO4/c1-18-19(21(26)23(28-3)22(27-2)20(18)25)14-10-8-6-4-5-7-9-11-15-24-16-12-13-17-24/h4-17H2,1-3H3
InChIKeyFBQRHJMBRZYUNN-UHFFFAOYSA-N
MW391.55 g/mol
LogP4.57
Rot. Bonds13

About 2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 56836870) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID56836870
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCN2CCCC2)=C(C)C1=O
InChIInChI=1S/C23H37NO4/c1-18-19(21(26)23(28-3)22(27-2)20(18)25)14-10-8-6-4-5-7-9-11-15-24-16-12-13-17-24/h4-17H2,1-3H3
InChIKeyFBQRHJMBRZYUNN-UHFFFAOYSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
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-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione (CID 56836870) is 2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCN2CCCC2)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FBQRHJMBRZYUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-18-19(21(26)23(28-3)22(27-2)20(18)25)14-10-8-6-4-5-7-9-11-15-24-16-12-13-17-24/h4-17H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 391.55 g/mol, XLogP of 4.57, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-(10-pyrrolidin-1-yldecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56836870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).