2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione

C22H20O4 — CID 102436490

IUPAC2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCC#CC#Cc2ccccc2)=C(C)C1=O
InChIInChI=1S/C22H20O4/c1-16-18(20(24)22(26-3)21(25-2)19(16)23)15-11-6-4-5-8-12-17-13-9-7-10-14-17/h7,9-10,13-14H,6,11,15H2,1-3H3
InChIKeyMABJQJPQHSINQF-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.18
Rot. Bonds5

About 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 102436490) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID102436490
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCC#CC#Cc2ccccc2)=C(C)C1=O
InChIInChI=1S/C22H20O4/c1-16-18(20(24)22(26-3)21(25-2)19(16)23)15-11-6-4-5-8-12-17-13-9-7-10-14-17/h7,9-10,13-14H,6,11,15H2,1-3H3
InChIKeyMABJQJPQHSINQF-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione (CID 102436490) is 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCC#CC#Cc2ccccc2)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MABJQJPQHSINQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-16-18(20(24)22(26-3)21(25-2)19(16)23)15-11-6-4-5-8-12-17-13-9-7-10-14-17/h7,9-10,13-14H,6,11,15H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 348.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-(7-phenylhepta-4,6-diynyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102436490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).