N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide

C22H15Cl3N2O3 — CID 23761603

IUPACN-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCc1ccc2oc(-c3cccc(NC(=O)COc4cc(Cl)c(Cl)cc4Cl)c3)nc2c1
InChIInChI=1S/C22H15Cl3N2O3/c1-12-5-6-19-18(7-12)27-22(30-19)13-3-2-4-14(8-13)26-21(28)11-29-20-10-16(24)15(23)9-17(20)25/h2-10H,11H2,1H3,(H,26,28)
InChIKeyFXHNAGMCRHYLBY-UHFFFAOYSA-N
MW461.73 g/mol
LogP6.78
Rot. Bonds5

About N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide

N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 23761603) has the molecular formula C22H15Cl3N2O3 and a molecular weight of 461.73 g/mol. Its IUPAC name is N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID23761603
Molecular FormulaC22H15Cl3N2O3
Molecular Weight461.73 g/mol
Exact Mass460.01
IUPAC NameN-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESCc1ccc2oc(-c3cccc(NC(=O)COc4cc(Cl)c(Cl)cc4Cl)c3)nc2c1
InChIInChI=1S/C22H15Cl3N2O3/c1-12-5-6-19-18(7-12)27-22(30-19)13-3-2-4-14(8-13)26-21(28)11-29-20-10-16(24)15(23)9-17(20)25/h2-10H,11H2,1H3,(H,26,28)
InChIKeyFXHNAGMCRHYLBY-UHFFFAOYSA-N
XLogP6.78
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylphenoxy)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4062395
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 1364193
2,3-dichloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 2282158
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 2271656
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 27235913
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 3646973
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 39380313
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 3502962
2-(4-chlorophenoxy)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 2286309
2-(2,4-dimethylphenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide
CID 1362324
6-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 87680363
2-(2-chlorophenoxy)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17131987

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide (CID 23761603) is N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide is Cc1ccc2oc(-c3cccc(NC(=O)COc4cc(Cl)c(Cl)cc4Cl)c3)nc2c1.
What is the InChIKey of N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is FXHNAGMCRHYLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O3/c1-12-5-6-19-18(7-12)27-22(30-19)13-3-2-4-14(8-13)26-21(28)11-29-20-10-16(24)15(23)9-17(20)25/h2-10H,11H2,1H3,(H,26,28).
What are the key properties of N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide?
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 461.73 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 23761603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).