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

C14H16BrNO4 — CID 131846401

IUPAC2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
SMILESCCCOc1ccc(Br)cc1C=CC(=O)NCC(=O)O
InChIInChI=1S/C14H16BrNO4/c1-2-7-20-12-5-4-11(15)8-10(12)3-6-13(17)16-9-14(18)19/h3-6,8H,2,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyOCHOYKCUKCBPKG-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.45
Rot. Bonds7

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

2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid (PubChem CID 131846401) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
PubChem CID131846401
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
SMILESCCCOc1ccc(Br)cc1C=CC(=O)NCC(=O)O
InChIInChI=1S/C14H16BrNO4/c1-2-7-20-12-5-4-11(15)8-10(12)3-6-13(17)16-9-14(18)19/h3-6,8H,2,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyOCHOYKCUKCBPKG-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid
CID 102535240
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535213
2-[2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79468601
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
3-(5-bromo-2-propoxyphenyl)prop-2-en-1-ol
CID 79334203
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534622
2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102535095
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid?
The IUPAC name of 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid (CID 131846401) is 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid.
What is the SMILES notation for 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid?
The canonical SMILES for 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid is CCCOc1ccc(Br)cc1C=CC(=O)NCC(=O)O.
What is the InChIKey of 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid?
The InChIKey is OCHOYKCUKCBPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-2-7-20-12-5-4-11(15)8-10(12)3-6-13(17)16-9-14(18)19/h3-6,8H,2,7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid?
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid has a molecular weight of 342.19 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid is sourced from PubChem (CID 131846401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).