2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate

C13H13Cl3NO4- — CID 9114549

IUPAC2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate
SMILESCC(C)CNC(=O)COc1c(Cl)cc(Cl)c(Cl)c1C(=O)[O-]
InChIInChI=1S/C13H14Cl3NO4/c1-6(2)4-17-9(18)5-21-12-8(15)3-7(14)11(16)10(12)13(19)20/h3,6H,4-5H2,1-2H3,(H,17,18)(H,19,20)/p-1
InChIKeyAPZNNLUUJHROPH-UHFFFAOYSA-M
MW353.61 g/mol
LogP2.16
Rot. Bonds6

About 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate

2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate (PubChem CID 9114549) has the molecular formula C13H13Cl3NO4- and a molecular weight of 353.61 g/mol. Its IUPAC name is 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate
PubChem CID9114549
Molecular FormulaC13H13Cl3NO4-
Molecular Weight353.61 g/mol
Exact Mass351.99
IUPAC Name2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate
SMILESCC(C)CNC(=O)COc1c(Cl)cc(Cl)c(Cl)c1C(=O)[O-]
InChIInChI=1S/C13H14Cl3NO4/c1-6(2)4-17-9(18)5-21-12-8(15)3-7(14)11(16)10(12)13(19)20/h3,6H,4-5H2,1-2H3,(H,17,18)(H,19,20)/p-1
InChIKeyAPZNNLUUJHROPH-UHFFFAOYSA-M
XLogP2.16
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.61
LogP ≤ 52.16
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-(2-aminoethyl)-4,6-dichlorophenoxy]-N-(2-methylpropyl)acetamide
CID 60905923
2-(2-chloro-5-methylphenoxy)-N-(2-methylpropyl)acetamide
CID 60623551
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457
2-(2-chloro-4-cyanophenoxy)-N-(2-methylpropyl)acetamide
CID 8976368
3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82917075
2-(2,4-dichloro-6-nitrophenoxy)-N-[(2S)-2-[[2-(2,4-dichloro-6-nitrophenoxy)acetyl]amino]propyl]acetamide
CID 99641045
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711741
5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 43216932
2-[2-(aminomethyl)-5-chlorophenoxy]-N-(2-methylpropyl)acetamide
CID 113277203
2-(2,6-dichlorophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120833103
2-[4-chloro-2-[1-(methylamino)ethyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 62074574
N-[(2R)-2-(ethylamino)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 120653226

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate?
The IUPAC name of 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate (CID 9114549) is 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate is CC(C)CNC(=O)COc1c(Cl)cc(Cl)c(Cl)c1C(=O)[O-].
What is the InChIKey of 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate?
The InChIKey is APZNNLUUJHROPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14Cl3NO4/c1-6(2)4-17-9(18)5-21-12-8(15)3-7(14)11(16)10(12)13(19)20/h3,6H,4-5H2,1-2H3,(H,17,18)(H,19,20)/p-1.
What are the key properties of 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate?
2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate has a molecular weight of 353.61 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-[2-(2-methylpropylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 9114549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).