2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide

C28H26ClF4NO6 — CID 11534399

IUPAC2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide
SMILESCOCCOCCOc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C28H26ClF4NO6/c1-17-11-22(39-10-9-38-8-7-37-2)4-5-24(17)34-26(35)16-40-25-6-3-20(29)15-23(25)27(36)18-12-19(28(31,32)33)14-21(30)13-18/h3-6,11-15H,7-10,16H2,1-2H3,(H,34,35)
InChIKeyBAWWCXDEGWTQQJ-UHFFFAOYSA-N
MW583.96 g/mol
LogP6.10
Rot. Bonds13

About 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide

2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide (PubChem CID 11534399) has the molecular formula C28H26ClF4NO6 and a molecular weight of 583.96 g/mol. Its IUPAC name is 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide
PubChem CID11534399
Molecular FormulaC28H26ClF4NO6
Molecular Weight583.96 g/mol
Exact Mass583.14
IUPAC Name2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide
SMILESCOCCOCCOc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C28H26ClF4NO6/c1-17-11-22(39-10-9-38-8-7-37-2)4-5-24(17)34-26(35)16-40-25-6-3-20(29)15-23(25)27(36)18-12-19(28(31,32)33)14-21(30)13-18/h3-6,11-15H,7-10,16H2,1-2H3,(H,34,35)
InChIKeyBAWWCXDEGWTQQJ-UHFFFAOYSA-N
XLogP6.10
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.96
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide?
The IUPAC name of 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide (CID 11534399) is 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide.
What is the SMILES notation for 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide?
The canonical SMILES for 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide is COCCOCCOc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide?
The InChIKey is BAWWCXDEGWTQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF4NO6/c1-17-11-22(39-10-9-38-8-7-37-2)4-5-24(17)34-26(35)16-40-25-6-3-20(29)15-23(25)27(36)18-12-19(28(31,32)33)14-21(30)13-18/h3-6,11-15H,7-10,16H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide?
2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide has a molecular weight of 583.96 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]acetamide is sourced from PubChem (CID 11534399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).