3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride

C24H31Cl3N2O3 — CID 168920338

IUPAC3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride
SMILESCN(C)CCN(C)CCCCOc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1.Cl.Cl
InChIInChI=1S/C24H29ClN2O3.2ClH/c1-26(2)13-14-27(3)12-4-5-15-29-20-10-11-21-23(16-20)30-17-22(24(21)28)18-6-8-19(25)9-7-18;;/h6-11,16-17H,4-5,12-15H2,1-3H3;2*1H
InChIKeyBJNQENMOQOWWCI-UHFFFAOYSA-N
MW501.88 g/mol
LogP5.61
Rot. Bonds10

About 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride

3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride (PubChem CID 168920338) has the molecular formula C24H31Cl3N2O3 and a molecular weight of 501.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride
PubChem CID168920338
Molecular FormulaC24H31Cl3N2O3
Molecular Weight501.88 g/mol
Exact Mass500.14
IUPAC Name3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride
SMILESCN(C)CCN(C)CCCCOc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1.Cl.Cl
InChIInChI=1S/C24H29ClN2O3.2ClH/c1-26(2)13-14-27(3)12-4-5-15-29-20-10-11-21-23(16-20)30-17-22(24(21)28)18-6-8-19(25)9-7-18;;/h6-11,16-17H,4-5,12-15H2,1-3H3;2*1H
InChIKeyBJNQENMOQOWWCI-UHFFFAOYSA-N
XLogP5.61
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.88
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride?
The IUPAC name of 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride (CID 168920338) is 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride is CN(C)CCN(C)CCCCOc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1.Cl.Cl.
What is the InChIKey of 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride?
The InChIKey is BJNQENMOQOWWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3.2ClH/c1-26(2)13-14-27(3)12-4-5-15-29-20-10-11-21-23(16-20)30-17-22(24(21)28)18-6-8-19(25)9-7-18;;/h6-11,16-17H,4-5,12-15H2,1-3H3;2*1H.
What are the key properties of 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride?
3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride has a molecular weight of 501.88 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride is sourced from PubChem (CID 168920338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).