N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide

C17H13Cl3N2O5 — CID 2571071

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13Cl3N2O5/c18-10-6-12(20)14(7-11(10)19)27-8-16(23)22-17(24)21-9-1-2-13-15(5-9)26-4-3-25-13/h1-2,5-7H,3-4,8H2,(H2,21,22,23,24)
InChIKeyHJFYWZGRGSTQNZ-UHFFFAOYSA-N
MW431.66 g/mol
LogP4.15
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 2571071) has the molecular formula C17H13Cl3N2O5 and a molecular weight of 431.66 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID2571071
Molecular FormulaC17H13Cl3N2O5
Molecular Weight431.66 g/mol
Exact Mass429.99
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13Cl3N2O5/c18-10-6-12(20)14(7-11(10)19)27-8-16(23)22-17(24)21-9-1-2-13-15(5-9)26-4-3-25-13/h1-2,5-7H,3-4,8H2,(H2,21,22,23,24)
InChIKeyHJFYWZGRGSTQNZ-UHFFFAOYSA-N
XLogP4.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.66
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 2703879
2-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 4826482
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 4790672
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2099248
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-nitrophenoxy)acetamide
CID 7892464
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(2,4-dibromophenoxy)acetamide
CID 39411957
2-[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethoxy]-5-chlorobenzamide
CID 27266869
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 17375539
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16522770
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643754
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethoxyphenoxy)acetamide
CID 2578550
2-(2-aminophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43823034

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide (CID 2571071) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is HJFYWZGRGSTQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O5/c18-10-6-12(20)14(7-11(10)19)27-8-16(23)22-17(24)21-9-1-2-13-15(5-9)26-4-3-25-13/h1-2,5-7H,3-4,8H2,(H2,21,22,23,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 431.66 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 2571071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).