3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one

C14H16Cl3NO5 — CID 173392271

IUPAC3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one
SMILESCCCC=C(O)C(O)C(O)C(=O)COc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl3NO5/c1-2-3-4-9(19)11(21)12(22)10(20)6-23-14-8(16)5-7(15)13(17)18-14/h4-5,11-12,19,21-22H,2-3,6H2,1H3
InChIKeyJJXDTRWRZJYSOG-UHFFFAOYSA-N
MW384.64 g/mol
LogP2.95
Rot. Bonds8

About 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one

3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one (PubChem CID 173392271) has the molecular formula C14H16Cl3NO5 and a molecular weight of 384.64 g/mol. Its IUPAC name is 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one
PubChem CID173392271
Molecular FormulaC14H16Cl3NO5
Molecular Weight384.64 g/mol
Exact Mass383.01
IUPAC Name3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one
SMILESCCCC=C(O)C(O)C(O)C(=O)COc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H16Cl3NO5/c1-2-3-4-9(19)11(21)12(22)10(20)6-23-14-8(16)5-7(15)13(17)18-14/h4-5,11-12,19,21-22H,2-3,6H2,1H3
InChIKeyJJXDTRWRZJYSOG-UHFFFAOYSA-N
XLogP2.95
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.64
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one?
The IUPAC name of 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one (CID 173392271) is 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one.
What is the SMILES notation for 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one?
The canonical SMILES for 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one is CCCC=C(O)C(O)C(O)C(=O)COc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one?
The InChIKey is JJXDTRWRZJYSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO5/c1-2-3-4-9(19)11(21)12(22)10(20)6-23-14-8(16)5-7(15)13(17)18-14/h4-5,11-12,19,21-22H,2-3,6H2,1H3.
What are the key properties of 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one?
3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one has a molecular weight of 384.64 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-1-[(3,5,6-trichloro-2-pyridinyl)oxy]non-5-en-2-one is sourced from PubChem (CID 173392271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).