2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid

C14H13Cl2NO4 — CID 79271413

IUPAC2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO4/c1-2-6-17(9-14(19)20)13(18)5-7-21-10-3-4-11(15)12(16)8-10/h1,3-4,8H,5-7,9H2,(H,19,20)
InChIKeyZAHTZDASWAKURM-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.31
Rot. Bonds7

About 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid

2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid (PubChem CID 79271413) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid
PubChem CID79271413
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO4/c1-2-6-17(9-14(19)20)13(18)5-7-21-10-3-4-11(15)12(16)8-10/h1,3-4,8H,5-7,9H2,(H,19,20)
InChIKeyZAHTZDASWAKURM-UHFFFAOYSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79274065
N-benzyl-3-(3,4-dichlorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 113222065
2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid
CID 63651815
2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79279200
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
2-[(4-propoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279952
2-[[2-(4-chloro-2-methylphenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79275280
2-[2-(4-chlorophenoxy)ethyl-prop-2-ynylamino]acetic acid
CID 79284499
2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 115341560
2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 79280272
2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
2-[prop-2-ynyl-[2-(2,4,6-trimethylphenoxy)acetyl]amino]acetic acid
CID 79271961

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid (CID 79271413) is 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)CCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid?
The InChIKey is ZAHTZDASWAKURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c1-2-6-17(9-14(19)20)13(18)5-7-21-10-3-4-11(15)12(16)8-10/h1,3-4,8H,5-7,9H2,(H,19,20).
What are the key properties of 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid?
2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid has a molecular weight of 330.17 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenoxy)propanoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79271413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).