2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide

C20H22ClF2NO3 — CID 162522452

IUPAC2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide
SMILESCC(C)c1c(O)ccc(Cc2cc(F)c(OCC(=O)N(C)C)cc2Cl)c1F
InChIInChI=1S/C20H22ClF2NO3/c1-11(2)19-16(25)6-5-12(20(19)23)7-13-8-15(22)17(9-14(13)21)27-10-18(26)24(3)4/h5-6,8-9,11,25H,7,10H2,1-4H3
InChIKeyYXYMHXSJSIIHBL-UHFFFAOYSA-N
MW397.85 g/mol
LogP4.51
Rot. Bonds6

About 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide

2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 162522452) has the molecular formula C20H22ClF2NO3 and a molecular weight of 397.85 g/mol. Its IUPAC name is 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID162522452
Molecular FormulaC20H22ClF2NO3
Molecular Weight397.85 g/mol
Exact Mass397.13
IUPAC Name2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide
SMILESCC(C)c1c(O)ccc(Cc2cc(F)c(OCC(=O)N(C)C)cc2Cl)c1F
InChIInChI=1S/C20H22ClF2NO3/c1-11(2)19-16(25)6-5-12(20(19)23)7-13-8-15(22)17(9-14(13)21)27-10-18(26)24(3)4/h5-6,8-9,11,25H,7,10H2,1-4H3
InChIKeyYXYMHXSJSIIHBL-UHFFFAOYSA-N
XLogP4.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[3,5-dichloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanylacetic acid
CID 162522625
3-[3,5-dichloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]propanoic acid
CID 162522765
2-(4-amino-2,5-difluorophenoxy)-N,N-dimethylacetamide
CID 63599530
2-(2-fluoro-5-methylphenoxy)-N,N-dimethylacetamide
CID 64853369
2-[4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-3-prop-1-en-2-ylphenoxy]-N-methylacetamide
CID 162522458
2-(2-chlorophenoxy)-N,N-dimethylacetamide
CID 28639790
2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylanilino]-N-methylacetamide
CID 162522729
4-[(2-chloro-6-methyl-4-phenylmethoxyphenyl)methyl]-3-fluoro-2-propan-2-ylphenol
CID 170081193
2-(2-fluoro-4-formylphenoxy)-N,N-dimethylacetamide
CID 103850142
2-[4-(aminomethyl)-2-fluorophenoxy]-N,N-dimethylacetamide
CID 107665283
2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]-N,N-dimethylacetamide
CID 63366000
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N,N-dimethylacetamide
CID 78932583

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide (CID 162522452) is 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide is CC(C)c1c(O)ccc(Cc2cc(F)c(OCC(=O)N(C)C)cc2Cl)c1F.
What is the InChIKey of 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is YXYMHXSJSIIHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2NO3/c1-11(2)19-16(25)6-5-12(20(19)23)7-13-8-15(22)17(9-14(13)21)27-10-18(26)24(3)4/h5-6,8-9,11,25H,7,10H2,1-4H3.
What are the key properties of 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide?
2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 397.85 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-fluoro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 162522452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).