2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C24H31ClFNO5 — CID 87139508

IUPAC2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOc2cc(F)cnc2Cl)=C(C)C1=O
InChIInChI=1S/C24H31ClFNO5/c1-16-18(21(29)23(31-3)22(30-2)20(16)28)12-10-8-6-4-5-7-9-11-13-32-19-14-17(26)15-27-24(19)25/h14-15H,4-13H2,1-3H3
InChIKeyICZKWCYZECRMHK-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.74
Rot. Bonds14

About 2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 87139508) has the molecular formula C24H31ClFNO5 and a molecular weight of 467.97 g/mol. Its IUPAC name is 2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID87139508
Molecular FormulaC24H31ClFNO5
Molecular Weight467.97 g/mol
Exact Mass467.19
IUPAC Name2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCOc2cc(F)cnc2Cl)=C(C)C1=O
InChIInChI=1S/C24H31ClFNO5/c1-16-18(21(29)23(31-3)22(30-2)20(16)28)12-10-8-6-4-5-7-9-11-13-32-19-14-17(26)15-27-24(19)25/h14-15H,4-13H2,1-3H3
InChIKeyICZKWCYZECRMHK-UHFFFAOYSA-N
XLogP5.74
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 87139508) is 2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCCCOc2cc(F)cnc2Cl)=C(C)C1=O.
What is the InChIKey of 2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ICZKWCYZECRMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFNO5/c1-16-18(21(29)23(31-3)22(30-2)20(16)28)12-10-8-6-4-5-7-9-11-13-32-19-14-17(26)15-27-24(19)25/h14-15H,4-13H2,1-3H3.
What are the key properties of 2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 467.97 g/mol, XLogP of 5.74, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[(2-chloro-5-fluoro-3-pyridinyl)oxy]decyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87139508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).