N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide

C17H14Cl3NO4 — CID 18206805

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
SMILESO=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H14Cl3NO4/c18-10-6-12(19)17(13(20)7-10)25-9-16(22)21-11-2-3-14-15(8-11)24-5-1-4-23-14/h2-3,6-8H,1,4-5,9H2,(H,21,22)
InChIKeyNHSHJNAIQFDALX-UHFFFAOYSA-N
MW402.66 g/mol
LogP4.83
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide (PubChem CID 18206805) has the molecular formula C17H14Cl3NO4 and a molecular weight of 402.66 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
PubChem CID18206805
Molecular FormulaC17H14Cl3NO4
Molecular Weight402.66 g/mol
Exact Mass401.00
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
SMILESO=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H14Cl3NO4/c18-10-6-12(19)17(13(20)7-10)25-9-16(22)21-11-2-3-14-15(8-11)24-5-1-4-23-14/h2-3,6-8H,1,4-5,9H2,(H,21,22)
InChIKeyNHSHJNAIQFDALX-UHFFFAOYSA-N
XLogP4.83
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 2097342
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-naphthalen-1-yloxyacetamide
CID 7860156
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723451
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethylphenoxy)acetamide
CID 26712228
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724496
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508938
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N'-(3,5-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956712
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 32511589

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide (CID 18206805) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide is O=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide?
The InChIKey is NHSHJNAIQFDALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO4/c18-10-6-12(19)17(13(20)7-10)25-9-16(22)21-11-2-3-14-15(8-11)24-5-1-4-23-14/h2-3,6-8H,1,4-5,9H2,(H,21,22).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide has a molecular weight of 402.66 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide is sourced from PubChem (CID 18206805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).