4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol

C26H19Cl4FN2O6 — CID 160929997

IUPAC4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol
SMILESCOc1ncccc1O.COc1ncccc1Oc1cc(Cl)c(Cl)cc1C=O.O=Cc1cc(Cl)c(Cl)cc1F
InChIInChI=1S/C13H9Cl2NO3.C7H3Cl2FO.C6H7NO2/c1-18-13-11(3-2-4-16-13)19-12-6-10(15)9(14)5-8(12)7-17;8-5-1-4(3-11)7(10)2-6(5)9;1-9-6-5(8)3-2-4-7-6/h2-7H,1H3;1-3H;2-4,8H,1H3
InChIKeySTDFQTMCBUOXSH-UHFFFAOYSA-N
MW616.26 g/mol
LogP7.74
Rot. Bonds6

About 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol

4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol (PubChem CID 160929997) has the molecular formula C26H19Cl4FN2O6 and a molecular weight of 616.26 g/mol. Its IUPAC name is 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol.

Molecular Properties

Compound Name4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol
PubChem CID160929997
Molecular FormulaC26H19Cl4FN2O6
Molecular Weight616.26 g/mol
Exact Mass614.00
IUPAC Name4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol
SMILESCOc1ncccc1O.COc1ncccc1Oc1cc(Cl)c(Cl)cc1C=O.O=Cc1cc(Cl)c(Cl)cc1F
InChIInChI=1S/C13H9Cl2NO3.C7H3Cl2FO.C6H7NO2/c1-18-13-11(3-2-4-16-13)19-12-6-10(15)9(14)5-8(12)7-17;8-5-1-4(3-11)7(10)2-6(5)9;1-9-6-5(8)3-2-4-7-6/h2-7H,1H3;1-3H;2-4,8H,1H3
InChIKeySTDFQTMCBUOXSH-UHFFFAOYSA-N
XLogP7.74
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.26
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol?
The IUPAC name of 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol (CID 160929997) is 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol.
What is the SMILES notation for 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol?
The canonical SMILES for 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol is COc1ncccc1O.COc1ncccc1Oc1cc(Cl)c(Cl)cc1C=O.O=Cc1cc(Cl)c(Cl)cc1F.
What is the InChIKey of 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol?
The InChIKey is STDFQTMCBUOXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3.C7H3Cl2FO.C6H7NO2/c1-18-13-11(3-2-4-16-13)19-12-6-10(15)9(14)5-8(12)7-17;8-5-1-4(3-11)7(10)2-6(5)9;1-9-6-5(8)3-2-4-7-6/h2-7H,1H3;1-3H;2-4,8H,1H3.
What are the key properties of 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol?
4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol has a molecular weight of 616.26 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-fluorobenzaldehyde;4,5-dichloro-2-[(2-methoxy-3-pyridinyl)oxy]benzaldehyde;2-methoxypyridin-3-ol is sourced from PubChem (CID 160929997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).