N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide

C21H23Br2NO3 — CID 139426697

IUPACN-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)NC3CC3)cc2Br)ccc1O
InChIInChI=1S/C21H23Br2NO3/c1-12(2)16-7-13(3-6-20(16)25)8-17-18(22)9-15(10-19(17)23)27-11-21(26)24-14-4-5-14/h3,6-7,9-10,12,14,25H,4-5,8,11H2,1-2H3,(H,24,26)
InChIKeyXGHKQUAHUAZYNR-UHFFFAOYSA-N
MW497.23 g/mol
LogP5.29
Rot. Bonds7

About N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide

N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide (PubChem CID 139426697) has the molecular formula C21H23Br2NO3 and a molecular weight of 497.23 g/mol. Its IUPAC name is N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
PubChem CID139426697
Molecular FormulaC21H23Br2NO3
Molecular Weight497.23 g/mol
Exact Mass495.00
IUPAC NameN-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)NC3CC3)cc2Br)ccc1O
InChIInChI=1S/C21H23Br2NO3/c1-12(2)16-7-13(3-6-20(16)25)8-17-18(22)9-15(10-19(17)23)27-11-21(26)24-14-4-5-14/h3,6-7,9-10,12,14,25H,4-5,8,11H2,1-2H3,(H,24,26)
InChIKeyXGHKQUAHUAZYNR-UHFFFAOYSA-N
XLogP5.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.23
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 139426629
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
N-cyclopropyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 78759925
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
N-cyclopentyl-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 134007945
piperidin-4-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122476177
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
CID 139426625
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide (CID 139426697) is N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide is CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NC3CC3)cc2Br)ccc1O.
What is the InChIKey of N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide?
The InChIKey is XGHKQUAHUAZYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2NO3/c1-12(2)16-7-13(3-6-20(16)25)8-17-18(22)9-15(10-19(17)23)27-11-21(26)24-14-4-5-14/h3,6-7,9-10,12,14,25H,4-5,8,11H2,1-2H3,(H,24,26).
What are the key properties of N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide?
N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide has a molecular weight of 497.23 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide is sourced from PubChem (CID 139426697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).