2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C25H33ClO5 — CID 66764734

IUPAC2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOc2ccc(Cl)cc2)=C(C)C1=O
InChIInChI=1S/C25H33ClO5/c1-18-21(23(28)25(30-3)24(29-2)22(18)27)12-10-8-6-4-5-7-9-11-17-31-20-15-13-19(26)14-16-20/h13-16H,4-12,17H2,1-3H3
InChIKeyGKGPTIMHRHODLO-UHFFFAOYSA-N
MW448.99 g/mol
LogP6.20
Rot. Bonds14

About 2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 66764734) has the molecular formula C25H33ClO5 and a molecular weight of 448.99 g/mol. Its IUPAC name is 2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID66764734
Molecular FormulaC25H33ClO5
Molecular Weight448.99 g/mol
Exact Mass448.20
IUPAC Name2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOc2ccc(Cl)cc2)=C(C)C1=O
InChIInChI=1S/C25H33ClO5/c1-18-21(23(28)25(30-3)24(29-2)22(18)27)12-10-8-6-4-5-7-9-11-17-31-20-15-13-19(26)14-16-20/h13-16H,4-12,17H2,1-3H3
InChIKeyGKGPTIMHRHODLO-UHFFFAOYSA-N
XLogP6.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 56.20
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-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 66764734) is 2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCOc2ccc(Cl)cc2)=C(C)C1=O.
What is the InChIKey of 2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GKGPTIMHRHODLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO5/c1-18-21(23(28)25(30-3)24(29-2)22(18)27)12-10-8-6-4-5-7-9-11-17-31-20-15-13-19(26)14-16-20/h13-16H,4-12,17H2,1-3H3.
What are the key properties of 2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 448.99 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-chlorophenoxy)decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 66764734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).