2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide

C25H25ClFNO3 — CID 155686242

IUPAC2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide
SMILESCc1cc(OCC(=O)N(C)C)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H25ClFNO3/c1-16-10-21(31-15-25(30)28(2)3)14-23(26)22(16)13-18-6-9-24(29)19(12-18)11-17-4-7-20(27)8-5-17/h4-10,12,14,29H,11,13,15H2,1-3H3
InChIKeyKYBZOTNFVWXKKS-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.14
Rot. Bonds7

About 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide

2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide (PubChem CID 155686242) has the molecular formula C25H25ClFNO3 and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide
PubChem CID155686242
Molecular FormulaC25H25ClFNO3
Molecular Weight441.93 g/mol
Exact Mass441.15
IUPAC Name2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide
SMILESCc1cc(OCC(=O)N(C)C)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H25ClFNO3/c1-16-10-21(31-15-25(30)28(2)3)14-23(26)22(16)13-18-6-9-24(29)19(12-18)11-17-4-7-20(27)8-5-17/h4-10,12,14,29H,11,13,15H2,1-3H3
InChIKeyKYBZOTNFVWXKKS-UHFFFAOYSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide (CID 155686242) is 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide is Cc1cc(OCC(=O)N(C)C)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide?
The InChIKey is KYBZOTNFVWXKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO3/c1-16-10-21(31-15-25(30)28(2)3)14-23(26)22(16)13-18-6-9-24(29)19(12-18)11-17-4-7-20(27)8-5-17/h4-10,12,14,29H,11,13,15H2,1-3H3.
What are the key properties of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide?
2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide has a molecular weight of 441.93 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 155686242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).