3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde

C23H21N3O6 — CID 155511459

IUPAC3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIInChI=1S/C23H21N3O6/c1-29-22-11-16(14-27)3-7-20(22)31-15-18-13-26(25-24-18)9-2-10-30-19-6-4-17-5-8-23(28)32-21(17)12-19/h3-8,11-14H,2,9-10,15H2,1H3
InChIKeySPXYSXPNEVBBRW-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.25
Rot. Bonds10

About 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde

3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde (PubChem CID 155511459) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde
PubChem CID155511459
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIInChI=1S/C23H21N3O6/c1-29-22-11-16(14-27)3-7-20(22)31-15-18-13-26(25-24-18)9-2-10-30-19-6-4-17-5-8-23(28)32-21(17)12-19/h3-8,11-14H,2,9-10,15H2,1H3
InChIKeySPXYSXPNEVBBRW-UHFFFAOYSA-N
XLogP3.25
TPSA105.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde (CID 155511459) is 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde is COc1cc(C=O)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1.
What is the InChIKey of 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde?
The InChIKey is SPXYSXPNEVBBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-29-22-11-16(14-27)3-7-20(22)31-15-18-13-26(25-24-18)9-2-10-30-19-6-4-17-5-8-23(28)32-21(17)12-19/h3-8,11-14H,2,9-10,15H2,1H3.
What are the key properties of 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde?
3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde has a molecular weight of 435.44 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 155511459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).