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

C27H22ClN3O3 — CID 122180460

IUPAC7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride
SMILESCN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1.Cl
InChIInChI=1S/C27H21N3O3.ClH/c1-30(16-20-4-2-19(14-28)3-5-20)17-21-6-8-22(9-7-21)18-32-25-11-10-23-12-24(15-29)27(31)33-26(23)13-25;/h2-13H,16-18H2,1H3;1H
InChIKeySMUFLXJRXDCCFP-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.17
Rot. Bonds7

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

7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride (PubChem CID 122180460) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is 7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride
PubChem CID122180460
Molecular FormulaC27H22ClN3O3
Molecular Weight471.94 g/mol
Exact Mass471.13
IUPAC Name7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride
SMILESCN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1.Cl
InChIInChI=1S/C27H21N3O3.ClH/c1-30(16-20-4-2-19(14-28)3-5-20)17-21-6-8-22(9-7-21)18-32-25-11-10-23-12-24(15-29)27(31)33-26(23)13-25;/h2-13H,16-18H2,1H3;1H
InChIKeySMUFLXJRXDCCFP-UHFFFAOYSA-N
XLogP5.17
TPSA90.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.17
H-Bond Donors ≤ 50
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 7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride?
The IUPAC name of 7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride (CID 122180460) is 7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride.
What is the SMILES notation for 7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride?
The canonical SMILES for 7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride is CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3cc(C#N)c(=O)oc3c2)cc1.Cl.
What is the InChIKey of 7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride?
The InChIKey is SMUFLXJRXDCCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3.ClH/c1-30(16-20-4-2-19(14-28)3-5-20)17-21-6-8-22(9-7-21)18-32-25-11-10-23-12-24(15-29)27(31)33-26(23)13-25;/h2-13H,16-18H2,1H3;1H.
What are the key properties of 7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride?
7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride has a molecular weight of 471.94 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride is sourced from PubChem (CID 122180460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).