2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid

C14H15Cl2NO4 — CID 110495196

IUPAC2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
SMILESCC(OCCNC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H15Cl2NO4/c1-9(14(19)20)21-7-6-17-13(18)5-3-10-2-4-11(15)8-12(10)16/h2-5,8-9H,6-7H2,1H3,(H,17,18)(H,19,20)/b5-3+
InChIKeyBTMNHYWMLDKZJE-HWKANZROSA-N
MW332.18 g/mol
LogP2.61
Rot. Bonds7

About 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid

2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid (PubChem CID 110495196) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
PubChem CID110495196
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
SMILESCC(OCCNC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C14H15Cl2NO4/c1-9(14(19)20)21-7-6-17-13(18)5-3-10-2-4-11(15)8-12(10)16/h2-5,8-9H,6-7H2,1H3,(H,17,18)(H,19,20)/b5-3+
InChIKeyBTMNHYWMLDKZJE-HWKANZROSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-3-(2,4-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703845
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
(E)-3-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318451
2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
CID 110495229
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5056399
2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387467
(E)-3-(2,4-dichlorophenyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 94843398
(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822045
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid?
The IUPAC name of 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid (CID 110495196) is 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid?
The canonical SMILES for 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid is CC(OCCNC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid?
The InChIKey is BTMNHYWMLDKZJE-HWKANZROSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-9(14(19)20)21-7-6-17-13(18)5-3-10-2-4-11(15)8-12(10)16/h2-5,8-9H,6-7H2,1H3,(H,17,18)(H,19,20)/b5-3+.
What are the key properties of 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid?
2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid has a molecular weight of 332.18 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 110495196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).