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

C22H14BrCl2FN2O2 — CID 58855805

IUPAC2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)Nc3ccc(C)cc3Cl)c2F)c1
InChIInChI=1S/C22H14BrCl2FN2O2/c1-12-3-6-19(18(25)7-12)28-20(29)8-13-4-5-17(23)22(21(13)26)30-16-10-14(24)9-15(11-16)27-2/h3-7,9-11H,8H2,1H3,(H,28,29)
InChIKeyLLTOFBMUFRKIOZ-UHFFFAOYSA-N
MW508.17 g/mol
LogP7.73
Rot. Bonds5

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

2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 58855805) has the molecular formula C22H14BrCl2FN2O2 and a molecular weight of 508.17 g/mol. Its IUPAC name is 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID58855805
Molecular FormulaC22H14BrCl2FN2O2
Molecular Weight508.17 g/mol
Exact Mass505.96
IUPAC Name2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)Nc3ccc(C)cc3Cl)c2F)c1
InChIInChI=1S/C22H14BrCl2FN2O2/c1-12-3-6-19(18(25)7-12)28-20(29)8-13-4-5-17(23)22(21(13)26)30-16-10-14(24)9-15(11-16)27-2/h3-7,9-11H,8H2,1H3,(H,28,29)
InChIKeyLLTOFBMUFRKIOZ-UHFFFAOYSA-N
XLogP7.73
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.17
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide (CID 58855805) is 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide is [C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(CC(=O)Nc3ccc(C)cc3Cl)c2F)c1.
What is the InChIKey of 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is LLTOFBMUFRKIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2FN2O2/c1-12-3-6-19(18(25)7-12)28-20(29)8-13-4-5-17(23)22(21(13)26)30-16-10-14(24)9-15(11-16)27-2/h3-7,9-11H,8H2,1H3,(H,28,29).
What are the key properties of 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide?
2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 508.17 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 58855805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).