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

C26H21N3O5 — CID 155544006

IUPAC2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde
SMILESO=Cc1c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)ccc2ccccc12
InChIInChI=1S/C26H21N3O5/c30-16-23-22-5-2-1-4-18(22)7-10-24(23)33-17-20-15-29(28-27-20)12-3-13-32-21-9-6-19-8-11-26(31)34-25(19)14-21/h1-2,4-11,14-16H,3,12-13,17H2
InChIKeyNARJOJGQAMSQMD-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.40
Rot. Bonds9

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

2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde (PubChem CID 155544006) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde
PubChem CID155544006
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde
SMILESO=Cc1c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)ccc2ccccc12
InChIInChI=1S/C26H21N3O5/c30-16-23-22-5-2-1-4-18(22)7-10-24(23)33-17-20-15-29(28-27-20)12-3-13-32-21-9-6-19-8-11-26(31)34-25(19)14-21/h1-2,4-11,14-16H,3,12-13,17H2
InChIKeyNARJOJGQAMSQMD-UHFFFAOYSA-N
XLogP4.40
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde?
The IUPAC name of 2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde (CID 155544006) is 2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde.
What is the SMILES notation for 2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde?
The canonical SMILES for 2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde is O=Cc1c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)ccc2ccccc12.
What is the InChIKey of 2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde?
The InChIKey is NARJOJGQAMSQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c30-16-23-22-5-2-1-4-18(22)7-10-24(23)33-17-20-15-29(28-27-20)12-3-13-32-21-9-6-19-8-11-26(31)34-25(19)14-21/h1-2,4-11,14-16H,3,12-13,17H2.
What are the key properties of 2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde?
2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde has a molecular weight of 455.47 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalene-1-carbaldehyde is sourced from PubChem (CID 155544006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).