2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide

C22H15BrClFN2O2 — CID 141169346

IUPAC2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C22H15BrClFN2O2/c1-13-4-2-3-5-19(13)27-20(28)10-15-6-7-18(23)22(21(15)25)29-17-9-14(12-26)8-16(24)11-17/h2-9,11H,10H2,1H3,(H,27,28)
InChIKeyVAQOYVZBNDVLBU-UHFFFAOYSA-N
MW473.73 g/mol
LogP6.40
Rot. Bonds5

About 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide

2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide (PubChem CID 141169346) has the molecular formula C22H15BrClFN2O2 and a molecular weight of 473.73 g/mol. Its IUPAC name is 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide
PubChem CID141169346
Molecular FormulaC22H15BrClFN2O2
Molecular Weight473.73 g/mol
Exact Mass472.00
IUPAC Name2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C22H15BrClFN2O2/c1-13-4-2-3-5-19(13)27-20(28)10-15-6-7-18(23)22(21(15)25)29-17-9-14(12-26)8-16(24)11-17/h2-9,11H,10H2,1H3,(H,27,28)
InChIKeyVAQOYVZBNDVLBU-UHFFFAOYSA-N
XLogP6.40
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide (CID 141169346) is 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F.
What is the InChIKey of 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide?
The InChIKey is VAQOYVZBNDVLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClFN2O2/c1-13-4-2-3-5-19(13)27-20(28)10-15-6-7-18(23)22(21(15)25)29-17-9-14(12-26)8-16(24)11-17/h2-9,11H,10H2,1H3,(H,27,28).
What are the key properties of 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide?
2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide has a molecular weight of 473.73 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 141169346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).