4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde

C27H21N3O9 — CID 172636233

IUPAC4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1nc(Oc2ccc(C=O)cc2OC)nc(Oc2ccc(C=O)cc2OC)n1
InChIInChI=1S/C27H21N3O9/c1-34-22-10-16(13-31)4-7-19(22)37-25-28-26(38-20-8-5-17(14-32)11-23(20)35-2)30-27(29-25)39-21-9-6-18(15-33)12-24(21)36-3/h4-15H,1-3H3
InChIKeyOQECTZQQHFHSGU-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.71
Rot. Bonds12

About 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde

4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde (PubChem CID 172636233) has the molecular formula C27H21N3O9 and a molecular weight of 531.48 g/mol. Its IUPAC name is 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde
PubChem CID172636233
Molecular FormulaC27H21N3O9
Molecular Weight531.48 g/mol
Exact Mass531.13
IUPAC Name4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1nc(Oc2ccc(C=O)cc2OC)nc(Oc2ccc(C=O)cc2OC)n1
InChIInChI=1S/C27H21N3O9/c1-34-22-10-16(13-31)4-7-19(22)37-25-28-26(38-20-8-5-17(14-32)11-23(20)35-2)30-27(29-25)39-21-9-6-18(15-33)12-24(21)36-3/h4-15H,1-3H3
InChIKeyOQECTZQQHFHSGU-UHFFFAOYSA-N
XLogP4.71
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde with MolForge

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Related Compounds

1,1',1''-(((1,3,5-Triazine-2,4,6-triyl)tris(oxy))tris(benzene-4,1-diyl))tris(ethan-1-one)
CID 22764796
4-{[4,6-Di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy}-3-methoxybenzaldehyde
CID 1022141
(E)-1-[4-[[4,6-bis[4-[(E)-3-phenylprop-2-enoyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-3-phenylprop-2-en-1-one
CID 172441146
2,4,6-Tris(4-formylphenoxy)-1,3,5-triazine
CID 11744003
3,3',3''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]tribenzaldehyde
CID 14044295
Tri(4-formylphenoxy)cyanurate
CID 88920521
(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 73346185
(E)-3-[4-[[4,6-bis[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 73349228
(E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 73355294
[4-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxy]phenyl]-phenylmethanone
CID 85948622
2-(4-Methoxybenzoyloxy)-4,6-diphenoxy-1,3,5-triazine
CID 129696183
4-Methoxybenzoic acid 4,6-dibenzyloxy-[1,3,5]triazin-2-yl ester
CID 129830860

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde (CID 172636233) is 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1Oc1nc(Oc2ccc(C=O)cc2OC)nc(Oc2ccc(C=O)cc2OC)n1.
What is the InChIKey of 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde?
The InChIKey is OQECTZQQHFHSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O9/c1-34-22-10-16(13-31)4-7-19(22)37-25-28-26(38-20-8-5-17(14-32)11-23(20)35-2)30-27(29-25)39-21-9-6-18(15-33)12-24(21)36-3/h4-15H,1-3H3.
What are the key properties of 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde?
4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde has a molecular weight of 531.48 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(4-formyl-2-methoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 172636233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).