2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione

C31H30O4 — CID 143006766

IUPAC2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCC(c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C31H30O4/c1-22-26(28(33)30(35-3)29(34-2)27(22)32)20-13-21-31(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-12,14-19H,13,20-21H2,1-3H3
InChIKeyOFVQDGVZPSQYCJ-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.16
Rot. Bonds9

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

2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 143006766) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID143006766
Molecular FormulaC31H30O4
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCC(c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C31H30O4/c1-22-26(28(33)30(35-3)29(34-2)27(22)32)20-13-21-31(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-12,14-19H,13,20-21H2,1-3H3
InChIKeyOFVQDGVZPSQYCJ-UHFFFAOYSA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
8-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octyl-triphenylphosphanium
CID 59583915
2-(10-aminodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 175924083
2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 166530663
2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 66764734
2,3-dimethoxy-5-methyl-6-[10-[methyl(pyridin-2-yl)amino]decyl]cyclohexa-2,5-diene-1,4-dione
CID 66764673
2-[(4-butoxyphenyl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 142654790
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
CID 58726785
[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate
CID 14822010
2-(8,8-dideuterio-10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 72710864
4-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butyl nitrate
CID 71525758
2,3-dimethoxy-5-methyl-6-[10-(6-methylpyrimidin-4-yl)oxydecyl]cyclohexa-2,5-diene-1,4-dione
CID 56836722

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione (CID 143006766) is 2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCC(c2ccccc2)(c2ccccc2)c2ccccc2)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OFVQDGVZPSQYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4/c1-22-26(28(33)30(35-3)29(34-2)27(22)32)20-13-21-31(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-12,14-19H,13,20-21H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 466.58 g/mol, XLogP of 6.16, 9 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-(4,4,4-triphenylbutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 143006766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).