4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride

C26H23ClN2O3 — CID 122180450

IUPAC4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride
SMILESCN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1.Cl
InChIInChI=1S/C26H22N2O3.ClH/c1-28(16-20-4-2-19(15-27)3-5-20)17-21-6-8-22(9-7-21)18-30-24-12-10-23-11-13-26(29)31-25(23)14-24;/h2-14H,16-18H2,1H3;1H
InChIKeyPLZFVBYBEXHETN-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.30
Rot. Bonds7

About 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride

4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride (PubChem CID 122180450) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride
PubChem CID122180450
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride
SMILESCN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1.Cl
InChIInChI=1S/C26H22N2O3.ClH/c1-28(16-20-4-2-19(15-27)3-5-20)17-21-6-8-22(9-7-21)18-30-24-12-10-23-11-13-26(29)31-25(23)14-24;/h2-14H,16-18H2,1H3;1H
InChIKeyPLZFVBYBEXHETN-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 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride (CID 122180450) is 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride is CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1.Cl.
What is the InChIKey of 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride?
The InChIKey is PLZFVBYBEXHETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3.ClH/c1-28(16-20-4-2-19(15-27)3-5-20)17-21-6-8-22(9-7-21)18-30-24-12-10-23-11-13-26(29)31-25(23)14-24;/h2-14H,16-18H2,1H3;1H.
What are the key properties of 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride?
4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;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 4-[[methyl-[[4-[(2-oxochromen-7-yl)oxymethyl]phenyl]methyl]amino]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 122180450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).