2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane

C28H42N2O6 — CID 161225151

IUPAC2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane
SMILESC.CN(C)CCOCCO.CN(C)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C21H23NO4.C6H15NO2.CH4/c1-22(2)11-12-24-13-14-25-17-9-7-16(8-10-17)21-15-19(23)18-5-3-4-6-20(18)26-21;1-7(2)3-5-9-6-4-8;/h3-10,15H,11-14H2,1-2H3;8H,3-6H2,1-2H3;1H4
InChIKeyUYADEXVHMSUJCN-UHFFFAOYSA-N
MW502.65 g/mol
LogP3.61
Rot. Bonds13

About 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane

2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane (PubChem CID 161225151) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane
PubChem CID161225151
Molecular FormulaC28H42N2O6
Molecular Weight502.65 g/mol
Exact Mass502.30
IUPAC Name2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane
SMILESC.CN(C)CCOCCO.CN(C)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C21H23NO4.C6H15NO2.CH4/c1-22(2)11-12-24-13-14-25-17-9-7-16(8-10-17)21-15-19(23)18-5-3-4-6-20(18)26-21;1-7(2)3-5-9-6-4-8;/h3-10,15H,11-14H2,1-2H3;8H,3-6H2,1-2H3;1H4
InChIKeyUYADEXVHMSUJCN-UHFFFAOYSA-N
XLogP3.61
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]methanesulfonamide
CID 54578900
tert-butyl N,N-bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]carbamate
CID 54578221
2-[3-[2-(dimethylamino)ethoxy]phenyl]chromen-4-one
CID 59086251
6-[2-(dimethylamino)ethoxy]-2-phenylchromen-4-one
CID 14982949
2-(4-nonoxyphenyl)chromen-4-one
CID 10570795
4-[[bis[2-[2-[4-(4-oxochromen-2-yl)phenoxy]ethoxy]ethyl]amino]methyl]pyridine-2-carbonitrile
CID 71451758
2-[4-(dimethylamino)phenyl]-6-[2-(2-fluoroethoxy)ethoxy]chromen-4-one
CID 44590881
6-[6-[2-hydroxyethyl(methyl)amino]hexoxy]-2-phenylchromen-4-one
CID 14982977
3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine
CID 70897010
2-[bis(2-hydroxyethyl)amino]-N-[4-(4-oxochromen-2-yl)phenyl]acetamide
CID 10045437
7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
CID 72697193
2-[4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]chromen-4-one
CID 118323806

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane (CID 161225151) is 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane is C.CN(C)CCOCCO.CN(C)CCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane?
The InChIKey is UYADEXVHMSUJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4.C6H15NO2.CH4/c1-22(2)11-12-24-13-14-25-17-9-7-16(8-10-17)21-15-19(23)18-5-3-4-6-20(18)26-21;1-7(2)3-5-9-6-4-8;/h3-10,15H,11-14H2,1-2H3;8H,3-6H2,1-2H3;1H4.
What are the key properties of 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane?
2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane has a molecular weight of 502.65 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]ethanol;2-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]phenyl]chromen-4-one;methane is sourced from PubChem (CID 161225151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).