2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide

C24H22BrClFNO3 — CID 139426629

IUPAC2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)Nc3cccc(F)c3)cc2Br)ccc1O
InChIInChI=1S/C24H22BrClFNO3/c1-14(2)19-8-15(6-7-23(19)29)9-20-21(25)11-18(12-22(20)26)31-13-24(30)28-17-5-3-4-16(27)10-17/h3-8,10-12,14,29H,9,13H2,1-2H3,(H,28,30)
InChIKeyNRCSDMIKHPVIKT-UHFFFAOYSA-N
MW506.80 g/mol
LogP6.68
Rot. Bonds7

About 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide

2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 139426629) has the molecular formula C24H22BrClFNO3 and a molecular weight of 506.80 g/mol. Its IUPAC name is 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID139426629
Molecular FormulaC24H22BrClFNO3
Molecular Weight506.80 g/mol
Exact Mass505.05
IUPAC Name2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)Nc3cccc(F)c3)cc2Br)ccc1O
InChIInChI=1S/C24H22BrClFNO3/c1-14(2)19-8-15(6-7-23(19)29)9-20-21(25)11-18(12-22(20)26)31-13-24(30)28-17-5-3-4-16(27)10-17/h3-8,10-12,14,29H,9,13H2,1-2H3,(H,28,30)
InChIKeyNRCSDMIKHPVIKT-UHFFFAOYSA-N
XLogP6.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetohydrazide
CID 139426720
N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 139426697
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-fluorophenyl)acetamide
CID 19202062
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164
N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide
CID 139426691
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid
CID 139426706
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
CID 139426625
N-(3-fluorophenyl)-2-(3-hydroxy-5-methylphenoxy)acetamide
CID 107679675
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 139426629) is 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide is CC(C)c1cc(Cc2c(Cl)cc(OCC(=O)Nc3cccc(F)c3)cc2Br)ccc1O.
What is the InChIKey of 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is NRCSDMIKHPVIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClFNO3/c1-14(2)19-8-15(6-7-23(19)29)9-20-21(25)11-18(12-22(20)26)31-13-24(30)28-17-5-3-4-16(27)10-17/h3-8,10-12,14,29H,9,13H2,1-2H3,(H,28,30).
What are the key properties of 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide?
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 506.80 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 139426629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).