2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol

C20H24BrClFNO4 — CID 66533707

IUPAC2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol
SMILESCCOc1cc(CNCCOCCO)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H24BrClFNO4/c1-2-27-19-10-14(12-24-6-8-26-9-7-25)16(21)11-20(19)28-13-15-17(22)4-3-5-18(15)23/h3-5,10-11,24-25H,2,6-9,12-13H2,1H3
InChIKeyOUMZLMCYVHWYBB-UHFFFAOYSA-N
MW476.77 g/mol
LogP4.32
Rot. Bonds12

About 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol

2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol (PubChem CID 66533707) has the molecular formula C20H24BrClFNO4 and a molecular weight of 476.77 g/mol. Its IUPAC name is 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol
PubChem CID66533707
Molecular FormulaC20H24BrClFNO4
Molecular Weight476.77 g/mol
Exact Mass475.06
IUPAC Name2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol
SMILESCCOc1cc(CNCCOCCO)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H24BrClFNO4/c1-2-27-19-10-14(12-24-6-8-26-9-7-25)16(21)11-20(19)28-13-15-17(22)4-3-5-18(15)23/h3-5,10-11,24-25H,2,6-9,12-13H2,1H3
InChIKeyOUMZLMCYVHWYBB-UHFFFAOYSA-N
XLogP4.32
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.77
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-bromo-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66533831
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533313
2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66534836
1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66533628
2-[2-[(2-chloro-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66532424
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66531690
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665
2-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66535164
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 66533276
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538417
2-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol (CID 66533707) is 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol is CCOc1cc(CNCCOCCO)c(Br)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol?
The InChIKey is OUMZLMCYVHWYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClFNO4/c1-2-27-19-10-14(12-24-6-8-26-9-7-25)16(21)11-20(19)28-13-15-17(22)4-3-5-18(15)23/h3-5,10-11,24-25H,2,6-9,12-13H2,1H3.
What are the key properties of 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol?
2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol has a molecular weight of 476.77 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 66533707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).