cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol

C21H27NO3 — CID 68618319

IUPACcyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol
SMILESCCC1(c2cccc(O)c2)CCCCN(C)C1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C15H23NO.C6H4O2/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;7-5-1-2-6(8)4-3-5/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1-4H
InChIKeyYWXNWRRGXIREAZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.41
Rot. Bonds2

About cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol

cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol (PubChem CID 68618319) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol
PubChem CID68618319
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namecyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol
SMILESCCC1(c2cccc(O)c2)CCCCN(C)C1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C15H23NO.C6H4O2/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;7-5-1-2-6(8)4-3-5/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1-4H
InChIKeyYWXNWRRGXIREAZ-UHFFFAOYSA-N
XLogP3.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol (CID 68618319) is cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol is CCC1(c2cccc(O)c2)CCCCN(C)C1.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol?
The InChIKey is YWXNWRRGXIREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C6H4O2/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;7-5-1-2-6(8)4-3-5/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol?
cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol has a molecular weight of 341.45 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol is sourced from PubChem (CID 68618319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).