2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid

C14H16BrNO5 — CID 79468601

IUPAC2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)NCCOCC(=O)O
InChIInChI=1S/C14H16BrNO5/c1-20-12-4-3-11(15)8-10(12)2-5-13(17)16-6-7-21-9-14(18)19/h2-5,8H,6-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKTJSCODBXKMNGS-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.69
Rot. Bonds8

About 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid

2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid (PubChem CID 79468601) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
PubChem CID79468601
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
SMILESCOc1ccc(Br)cc1C=CC(=O)NCCOCC(=O)O
InChIInChI=1S/C14H16BrNO5/c1-20-12-4-3-11(15)8-10(12)2-5-13(17)16-6-7-21-9-14(18)19/h2-5,8H,6-7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyKTJSCODBXKMNGS-UHFFFAOYSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318684
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76930220
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
2-[2-[(4-bromo-2-methoxybenzoyl)amino]ethoxy]acetic acid
CID 113295972
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643292
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid (CID 79468601) is 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid is COc1ccc(Br)cc1C=CC(=O)NCCOCC(=O)O.
What is the InChIKey of 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid?
The InChIKey is KTJSCODBXKMNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-20-12-4-3-11(15)8-10(12)2-5-13(17)16-6-7-21-9-14(18)19/h2-5,8H,6-7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid?
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid has a molecular weight of 358.19 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid is sourced from PubChem (CID 79468601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).