2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide

C20H23Cl2NO3 — CID 166119137

IUPAC2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
SMILESCCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NC)cc2Cl)ccc1O
InChIInChI=1S/C20H23Cl2NO3/c1-4-12(2)15-7-13(5-6-19(15)24)8-16-17(21)9-14(10-18(16)22)26-11-20(25)23-3/h5-7,9-10,12,24H,4,8,11H2,1-3H3,(H,23,25)
InChIKeyLQHCPSLBKGXFQC-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.93
Rot. Bonds7

About 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide

2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide (PubChem CID 166119137) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
PubChem CID166119137
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC Name2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
SMILESCCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NC)cc2Cl)ccc1O
InChIInChI=1S/C20H23Cl2NO3/c1-4-12(2)15-7-13(5-6-19(15)24)8-16-17(21)9-14(10-18(16)22)26-11-20(25)23-3/h5-7,9-10,12,24H,4,8,11H2,1-3H3,(H,23,25)
InChIKeyLQHCPSLBKGXFQC-UHFFFAOYSA-N
XLogP4.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.93
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
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-methylsulfonylethyl)acetamide
CID 139426625
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfonic acid
CID 139426706
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate
CID 166119153
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191
[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid
CID 90722594
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide (CID 166119137) is 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide is CCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NC)cc2Cl)ccc1O.
What is the InChIKey of 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide?
The InChIKey is LQHCPSLBKGXFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO3/c1-4-12(2)15-7-13(5-6-19(15)24)8-16-17(21)9-14(10-18(16)22)26-11-20(25)23-3/h5-7,9-10,12,24H,4,8,11H2,1-3H3,(H,23,25).
What are the key properties of 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide?
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide has a molecular weight of 396.31 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide is sourced from PubChem (CID 166119137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).