4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde

C21H18ClN3O8 — CID 141253858

IUPAC4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1Oc1nc(Cl)nc(Oc2c(OC)cc(C=O)cc2OC)n1
InChIInChI=1S/C21H18ClN3O8/c1-28-13-5-11(9-26)6-14(29-2)17(13)32-20-23-19(22)24-21(25-20)33-18-15(30-3)7-12(10-27)8-16(18)31-4/h5-10H,1-4H3
InChIKeyIJTFOXRJLJACAF-UHFFFAOYSA-N
MW475.84 g/mol
LogP3.77
Rot. Bonds10

About 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde

4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde (PubChem CID 141253858) has the molecular formula C21H18ClN3O8 and a molecular weight of 475.84 g/mol. Its IUPAC name is 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde
PubChem CID141253858
Molecular FormulaC21H18ClN3O8
Molecular Weight475.84 g/mol
Exact Mass475.08
IUPAC Name4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1Oc1nc(Cl)nc(Oc2c(OC)cc(C=O)cc2OC)n1
InChIInChI=1S/C21H18ClN3O8/c1-28-13-5-11(9-26)6-14(29-2)17(13)32-20-23-19(22)24-21(25-20)33-18-15(30-3)7-12(10-27)8-16(18)31-4/h5-10H,1-4H3
InChIKeyIJTFOXRJLJACAF-UHFFFAOYSA-N
XLogP3.77
TPSA128.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.84
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde?
The IUPAC name of 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde (CID 141253858) is 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde.
What is the SMILES notation for 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde?
The canonical SMILES for 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(OC)c1Oc1nc(Cl)nc(Oc2c(OC)cc(C=O)cc2OC)n1.
What is the InChIKey of 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde?
The InChIKey is IJTFOXRJLJACAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O8/c1-28-13-5-11(9-26)6-14(29-2)17(13)32-20-23-19(22)24-21(25-20)33-18-15(30-3)7-12(10-27)8-16(18)31-4/h5-10H,1-4H3.
What are the key properties of 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde?
4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde has a molecular weight of 475.84 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde is sourced from PubChem (CID 141253858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).