ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate

C13H14Cl3NO4 — CID 6976953

IUPACethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(NC(=O)C(Cl)Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4/c1-3-20-13(19)7(2)21-10-5-4-8(6-9(10)14)17-12(18)11(15)16/h4-7,11H,3H2,1-2H3,(H,17,18)/t7-/m1/s1
InChIKeyLZJUEZLFBYMUDW-SSDOTTSWSA-N
MW354.62 g/mol
LogP3.41
Rot. Bonds6

About ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate

ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate (PubChem CID 6976953) has the molecular formula C13H14Cl3NO4 and a molecular weight of 354.62 g/mol. Its IUPAC name is ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate
PubChem CID6976953
Molecular FormulaC13H14Cl3NO4
Molecular Weight354.62 g/mol
Exact Mass353.00
IUPAC Nameethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(NC(=O)C(Cl)Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO4/c1-3-20-13(19)7(2)21-10-5-4-8(6-9(10)14)17-12(18)11(15)16/h4-7,11H,3H2,1-2H3,(H,17,18)/t7-/m1/s1
InChIKeyLZJUEZLFBYMUDW-SSDOTTSWSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
2-[3-chloro-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]acetic acid
CID 110190887
(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide
CID 79024527
N-(3-chloro-4-propan-2-yloxyphenyl)-2-methoxypropanamide
CID 47306002
ethyl 2-chloro-4-[2-(2-chlorophenoxy)propanoylamino]benzoate
CID 43886476
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
(2S)-2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 61179599
2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 54862511
(2S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]pentanamide
CID 107569326
(2S,3S)-2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61260000
(2S)-2-(2,4-dichlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 909534

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate (CID 6976953) is ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc(NC(=O)C(Cl)Cl)cc1Cl.
What is the InChIKey of ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate?
The InChIKey is LZJUEZLFBYMUDW-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14Cl3NO4/c1-3-20-13(19)7(2)21-10-5-4-8(6-9(10)14)17-12(18)11(15)16/h4-7,11H,3H2,1-2H3,(H,17,18)/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate?
ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate has a molecular weight of 354.62 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-chloro-4-[(2,2-dichloroacetyl)amino]phenoxy]propanoate is sourced from PubChem (CID 6976953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).