2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid

C13H14ClNO4 — CID 79457995

IUPAC2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO4/c14-11-3-1-2-10(8-11)4-5-12(16)15-6-7-19-9-13(17)18/h1-5,8H,6-7,9H2,(H,15,16)(H,17,18)
InChIKeyMPEZWWDHZAHDKR-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.57
Rot. Bonds7

About 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid

2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid (PubChem CID 79457995) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid
PubChem CID79457995
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO4/c14-11-3-1-2-10(8-11)4-5-12(16)15-6-7-19-9-13(17)18/h1-5,8H,6-7,9H2,(H,15,16)(H,17,18)
InChIKeyMPEZWWDHZAHDKR-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.57
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-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
(E)-3-(3-chlorophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636575
(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
CID 115699968
(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
CID 106236667
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571411
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
(E)-3-(3-chlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418514

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid (CID 79457995) is 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid is O=C(O)COCCNC(=O)C=Cc1cccc(Cl)c1.
What is the InChIKey of 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid?
The InChIKey is MPEZWWDHZAHDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-11-3-1-2-10(8-11)4-5-12(16)15-6-7-19-9-13(17)18/h1-5,8H,6-7,9H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid?
2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid has a molecular weight of 283.71 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid is sourced from PubChem (CID 79457995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).