2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide

C27H23ClF3NO4 — CID 18987479

IUPAC2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide
SMILESCCOc1cccc(OCC)c1NC(=O)Cc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H23ClF3NO4/c1-3-34-21-10-7-11-22(35-4-2)26(21)32-24(33)15-23-25(18-14-16(28)12-13-20(18)36-23)17-8-5-6-9-19(17)27(29,30)31/h5-14H,3-4,15H2,1-2H3,(H,32,33)
InChIKeyPWGBLJMRSBZDKI-UHFFFAOYSA-N
MW517.93 g/mol
LogP7.75
Rot. Bonds8

About 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide

2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide (PubChem CID 18987479) has the molecular formula C27H23ClF3NO4 and a molecular weight of 517.93 g/mol. Its IUPAC name is 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide
PubChem CID18987479
Molecular FormulaC27H23ClF3NO4
Molecular Weight517.93 g/mol
Exact Mass517.13
IUPAC Name2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide
SMILESCCOc1cccc(OCC)c1NC(=O)Cc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H23ClF3NO4/c1-3-34-21-10-7-11-22(35-4-2)26(21)32-24(33)15-23-25(18-14-16(28)12-13-20(18)36-23)17-8-5-6-9-19(17)27(29,30)31/h5-14H,3-4,15H2,1-2H3,(H,32,33)
InChIKeyPWGBLJMRSBZDKI-UHFFFAOYSA-N
XLogP7.75
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide?
The IUPAC name of 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide (CID 18987479) is 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide is CCOc1cccc(OCC)c1NC(=O)Cc1oc2ccc(Cl)cc2c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide?
The InChIKey is PWGBLJMRSBZDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3NO4/c1-3-34-21-10-7-11-22(35-4-2)26(21)32-24(33)15-23-25(18-14-16(28)12-13-20(18)36-23)17-8-5-6-9-19(17)27(29,30)31/h5-14H,3-4,15H2,1-2H3,(H,32,33).
What are the key properties of 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide?
2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide has a molecular weight of 517.93 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]-N-(2,6-diethoxyphenyl)acetamide is sourced from PubChem (CID 18987479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).