[6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride

C31H42Cl3NO5 — CID 19875705

IUPAC[6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride
SMILESCCCN(CCOc1c(Cl)cccc1Cl)C1CCc2c(ccc(OC(=O)C(C)(C)C)c2OC(=O)C(C)(C)C)C1.Cl
InChIInChI=1S/C31H41Cl2NO5.ClH/c1-8-16-34(17-18-37-27-23(32)10-9-11-24(27)33)21-13-14-22-20(19-21)12-15-25(38-28(35)30(2,3)4)26(22)39-29(36)31(5,6)7;/h9-12,15,21H,8,13-14,16-19H2,1-7H3;1H
InChIKeyUJIIPBNXMAPEDI-UHFFFAOYSA-N
MW615.04 g/mol
LogP7.97
Rot. Bonds9

About [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride

[6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride (PubChem CID 19875705) has the molecular formula C31H42Cl3NO5 and a molecular weight of 615.04 g/mol. Its IUPAC name is [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Name[6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride
PubChem CID19875705
Molecular FormulaC31H42Cl3NO5
Molecular Weight615.04 g/mol
Exact Mass613.21
IUPAC Name[6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride
SMILESCCCN(CCOc1c(Cl)cccc1Cl)C1CCc2c(ccc(OC(=O)C(C)(C)C)c2OC(=O)C(C)(C)C)C1.Cl
InChIInChI=1S/C31H41Cl2NO5.ClH/c1-8-16-34(17-18-37-27-23(32)10-9-11-24(27)33)21-13-14-22-20(19-21)12-15-25(38-28(35)30(2,3)4)26(22)39-29(36)31(5,6)7;/h9-12,15,21H,8,13-14,16-19H2,1-7H3;1H
InChIKeyUJIIPBNXMAPEDI-UHFFFAOYSA-N
XLogP7.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride (CID 19875705) is [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride is CCCN(CCOc1c(Cl)cccc1Cl)C1CCc2c(ccc(OC(=O)C(C)(C)C)c2OC(=O)C(C)(C)C)C1.Cl.
What is the InChIKey of [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride?
The InChIKey is UJIIPBNXMAPEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41Cl2NO5.ClH/c1-8-16-34(17-18-37-27-23(32)10-9-11-24(27)33)21-13-14-22-20(19-21)12-15-25(38-28(35)30(2,3)4)26(22)39-29(36)31(5,6)7;/h9-12,15,21H,8,13-14,16-19H2,1-7H3;1H.
What are the key properties of [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride?
[6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 615.04 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2,6-dichlorophenoxy)ethyl-propylamino]-1-(2,2-dimethylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 19875705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).