7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride

C26H23ClN2O3 — CID 122180458

IUPAC7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride
SMILESCN(Cc1ccccc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1.Cl
InChIInChI=1S/C26H22N2O3.ClH/c1-28(16-19-5-3-2-4-6-19)17-20-7-9-21(10-8-20)18-30-24-12-11-22-13-23(15-27)26(29)31-25(22)14-24;/h2-14H,16-18H2,1H3;1H
InChIKeyATGYEALLAZPYKJ-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.30
Rot. Bonds7

About 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride

7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride (PubChem CID 122180458) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride
PubChem CID122180458
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride
SMILESCN(Cc1ccccc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1.Cl
InChIInChI=1S/C26H22N2O3.ClH/c1-28(16-19-5-3-2-4-6-19)17-20-7-9-21(10-8-20)18-30-24-12-11-22-13-23(15-27)26(29)31-25(22)14-24;/h2-14H,16-18H2,1H3;1H
InChIKeyATGYEALLAZPYKJ-UHFFFAOYSA-N
XLogP5.30
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride?
The IUPAC name of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride (CID 122180458) is 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride.
What is the SMILES notation for 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride?
The canonical SMILES for 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride is CN(Cc1ccccc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1.Cl.
What is the InChIKey of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride?
The InChIKey is ATGYEALLAZPYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3.ClH/c1-28(16-19-5-3-2-4-6-19)17-20-7-9-21(10-8-20)18-30-24-12-11-22-13-23(15-27)26(29)31-25(22)14-24;/h2-14H,16-18H2,1H3;1H.
What are the key properties of 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride?
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride has a molecular weight of 446.93 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride is sourced from PubChem (CID 122180458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).