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

C27H25ClN2O4 — CID 122180467

IUPAC4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride
SMILESCN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIInChI=1S/C27H24N2O4.ClH/c1-29(15-20-4-2-19(14-28)3-5-20)16-21-6-8-22(9-7-21)18-32-24-10-11-25-23(17-30)12-27(31)33-26(25)13-24;/h2-13,30H,15-18H2,1H3;1H
InChIKeyKADAYTHXZKIGHM-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.79
Rot. Bonds8

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

4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride (PubChem CID 122180467) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is 4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride
PubChem CID122180467
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC Name4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride
SMILESCN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl
InChIInChI=1S/C27H24N2O4.ClH/c1-29(15-20-4-2-19(14-28)3-5-20)16-21-6-8-22(9-7-21)18-32-24-10-11-25-23(17-30)12-27(31)33-26(25)13-24;/h2-13,30H,15-18H2,1H3;1H
InChIKeyKADAYTHXZKIGHM-UHFFFAOYSA-N
XLogP4.79
TPSA86.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride (CID 122180467) is 4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride is CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.Cl.
What is the InChIKey of 4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride?
The InChIKey is KADAYTHXZKIGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4.ClH/c1-29(15-20-4-2-19(14-28)3-5-20)16-21-6-8-22(9-7-21)18-32-24-10-11-25-23(17-30)12-27(31)33-26(25)13-24;/h2-13,30H,15-18H2,1H3;1H.
What are the key properties of 4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride?
4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride has a molecular weight of 476.96 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 122180467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).