2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide

C21H21Cl2NO3 — CID 139426677

IUPAC2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c1-4-7-24-21(26)12-27-15-10-18(22)17(19(23)11-15)9-14-5-6-20(25)16(8-14)13(2)3/h1,5-6,8,10-11,13,25H,7,9,12H2,2-3H3,(H,24,26)
InChIKeyOEZOSDJWXNHEJH-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.54
Rot. Bonds7

About 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide (PubChem CID 139426677) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
PubChem CID139426677
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO3/c1-4-7-24-21(26)12-27-15-10-18(22)17(19(23)11-15)9-14-5-6-20(25)16(8-14)13(2)3/h1,5-6,8,10-11,13,25H,7,9,12H2,2-3H3,(H,24,26)
InChIKeyOEZOSDJWXNHEJH-UHFFFAOYSA-N
XLogP4.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
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-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-methylsulfonylethyl)acetamide
CID 139426625
2-[[2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetyl]amino]ethanesulfinate
CID 166119153
N-cyclobutyl-2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetamide
CID 166119164
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 139426629

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide (CID 139426677) is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is OEZOSDJWXNHEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-4-7-24-21(26)12-27-15-10-18(22)17(19(23)11-15)9-14-5-6-20(25)16(8-14)13(2)3/h1,5-6,8,10-11,13,25H,7,9,12H2,2-3H3,(H,24,26).
What are the key properties of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide?
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 406.31 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 139426677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).