3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide

C24H17ClF5NO4 — CID 158580424

IUPAC3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide
SMILESCOc1cc(Cl)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)Cc1cccc(C(N)=O)c1
InChIInChI=1S/C24H17ClF5NO4/c1-34-21-12-16(25)6-8-19(21)35-20-11-15(23(26,27)24(28,29)30)5-7-17(20)18(32)10-13-3-2-4-14(9-13)22(31)33/h2-9,11-12H,10H2,1H3,(H2,31,33)
InChIKeyHTENAAUXTWIMLS-UHFFFAOYSA-N
MW513.85 g/mol
LogP6.32
Rot. Bonds8

About 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide

3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide (PubChem CID 158580424) has the molecular formula C24H17ClF5NO4 and a molecular weight of 513.85 g/mol. Its IUPAC name is 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide
PubChem CID158580424
Molecular FormulaC24H17ClF5NO4
Molecular Weight513.85 g/mol
Exact Mass513.08
IUPAC Name3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide
SMILESCOc1cc(Cl)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)Cc1cccc(C(N)=O)c1
InChIInChI=1S/C24H17ClF5NO4/c1-34-21-12-16(25)6-8-19(21)35-20-11-15(23(26,27)24(28,29)30)5-7-17(20)18(32)10-13-3-2-4-14(9-13)22(31)33/h2-9,11-12H,10H2,1H3,(H2,31,33)
InChIKeyHTENAAUXTWIMLS-UHFFFAOYSA-N
XLogP6.32
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide
CID 161071810
2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide
CID 90466907
3-[2-[2-(2-chloro-4-fluorophenoxy)-5-(trifluoromethyl)phenyl]-2-oxoethyl]benzamide
CID 153170960
3-chloro-4-(4-chloro-2-methoxyphenoxy)benzamide
CID 86084993
4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzamide
CID 107743804
1-(4-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)ethanone
CID 63526993
1-(4-chloro-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 63527693
3-[2-(4-tert-butylphenyl)acetyl]-4-methoxybenzamide
CID 158812544
1-(4-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)ethanone
CID 55225078
1-(4-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)ethanone
CID 61077697
3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide
CID 58959937
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide (CID 158580424) is 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide is COc1cc(Cl)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide?
The InChIKey is HTENAAUXTWIMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF5NO4/c1-34-21-12-16(25)6-8-19(21)35-20-11-15(23(26,27)24(28,29)30)5-7-17(20)18(32)10-13-3-2-4-14(9-13)22(31)33/h2-9,11-12H,10H2,1H3,(H2,31,33).
What are the key properties of 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide?
3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide has a molecular weight of 513.85 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 158580424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).