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

C22H14Cl3FN2O2 — CID 58785172

IUPAC2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(CC(=O)Nc3ccc(C)cc3Cl)c2F)c1
InChIInChI=1S/C22H14Cl3FN2O2/c1-12-3-6-19(18(25)7-12)28-20(29)8-13-4-5-17(24)22(21(13)26)30-16-10-14(23)9-15(11-16)27-2/h3-7,9-11H,8H2,1H3,(H,28,29)
InChIKeyPOPUEMJESJXPHK-UHFFFAOYSA-N
MW463.72 g/mol
LogP7.62
Rot. Bonds5

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

2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 58785172) has the molecular formula C22H14Cl3FN2O2 and a molecular weight of 463.72 g/mol. Its IUPAC name is 2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID58785172
Molecular FormulaC22H14Cl3FN2O2
Molecular Weight463.72 g/mol
Exact Mass462.01
IUPAC Name2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(CC(=O)Nc3ccc(C)cc3Cl)c2F)c1
InChIInChI=1S/C22H14Cl3FN2O2/c1-12-3-6-19(18(25)7-12)28-20(29)8-13-4-5-17(24)22(21(13)26)30-16-10-14(23)9-15(11-16)27-2/h3-7,9-11H,8H2,1H3,(H,28,29)
InChIKeyPOPUEMJESJXPHK-UHFFFAOYSA-N
XLogP7.62
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.72
LogP ≤ 57.62
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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Related Compounds

N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide
CID 90695359
N-[3-chloro-4-[[2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]phenyl]sulfonylbutanamide
CID 11505476
2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-[2-(methylsulfamoyl)phenyl]acetamide
CID 69018128
ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate
CID 90869128
2-acetamido-N-(2-chloro-4-methylphenyl)acetamide
CID 47101426
2-(2-bromo-4,5-diethoxyphenyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 31013760
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
2-[4-chloro-3-[3-cyano-5-[3-(dimethylamino)prop-1-ynyl]phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 21079710
2-(3-chloro-4-fluoroanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9099592
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 89041799
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
CID 3773394
2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide
CID 89218563

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide (CID 58785172) is 2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide is [C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(CC(=O)Nc3ccc(C)cc3Cl)c2F)c1.
What is the InChIKey of 2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is POPUEMJESJXPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3FN2O2/c1-12-3-6-19(18(25)7-12)28-20(29)8-13-4-5-17(24)22(21(13)26)30-16-10-14(23)9-15(11-16)27-2/h3-7,9-11H,8H2,1H3,(H,28,29).
What are the key properties of 2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide?
2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 463.72 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 58785172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).