3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide

C19H21BrFNO4 — CID 45142808

IUPAC3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
SMILESO=C(CC(c1ccc(F)cc1)c1cc(Br)ccc1O)NCCOCCO
InChIInChI=1S/C19H21BrFNO4/c20-14-3-6-18(24)17(11-14)16(13-1-4-15(21)5-2-13)12-19(25)22-7-9-26-10-8-23/h1-6,11,16,23-24H,7-10,12H2,(H,22,25)
InChIKeyVDRXUKBWFLXLEI-UHFFFAOYSA-N
MW426.28 g/mol
LogP2.94
Rot. Bonds9

About 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide

3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide (PubChem CID 45142808) has the molecular formula C19H21BrFNO4 and a molecular weight of 426.28 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
PubChem CID45142808
Molecular FormulaC19H21BrFNO4
Molecular Weight426.28 g/mol
Exact Mass425.06
IUPAC Name3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
SMILESO=C(CC(c1ccc(F)cc1)c1cc(Br)ccc1O)NCCOCCO
InChIInChI=1S/C19H21BrFNO4/c20-14-3-6-18(24)17(11-14)16(13-1-4-15(21)5-2-13)12-19(25)22-7-9-26-10-8-23/h1-6,11,16,23-24H,7-10,12H2,(H,22,25)
InChIKeyVDRXUKBWFLXLEI-UHFFFAOYSA-N
XLogP2.94
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide
CID 125431533
2-(4-fluorophenyl)sulfanyl-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 60654674
3-(5-bromo-2-hydroxyphenyl)-N-tert-butyl-3-phenylpropanamide
CID 2925351
3-[(2,4-dihydroxyphenyl)methyl]-4-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]butanamide
CID 123510341
3-(5-bromo-2-hydroxyphenyl)-N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 45135151
2-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethoxy]ethanol
CID 28727479
5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-hydroxybenzamide
CID 103097013
3-(5-bromo-2-hydroxyphenyl)-N,3-dihydroxypropanamide
CID 71721725
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314550
(3S)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314551
N-[2-(2-hydroxyethoxy)ethyl]-3,4,4-trimethylpentanamide
CID 63832411

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide (CID 45142808) is 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide is O=C(CC(c1ccc(F)cc1)c1cc(Br)ccc1O)NCCOCCO.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide?
The InChIKey is VDRXUKBWFLXLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFNO4/c20-14-3-6-18(24)17(11-14)16(13-1-4-15(21)5-2-13)12-19(25)22-7-9-26-10-8-23/h1-6,11,16,23-24H,7-10,12H2,(H,22,25).
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide?
3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide has a molecular weight of 426.28 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide is sourced from PubChem (CID 45142808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).