2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid

C13H14BrNO5 — CID 167732051

IUPAC2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid
SMILESC=CCOC(=O)NCc1cc(Br)cc(OCC(=O)O)c1
InChIInChI=1S/C13H14BrNO5/c1-2-3-19-13(18)15-7-9-4-10(14)6-11(5-9)20-8-12(16)17/h2,4-6H,1,3,7-8H2,(H,15,18)(H,16,17)
InChIKeyGGKCOOLURSFHHY-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.32
Rot. Bonds7

About 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid

2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid (PubChem CID 167732051) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid
PubChem CID167732051
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid
SMILESC=CCOC(=O)NCc1cc(Br)cc(OCC(=O)O)c1
InChIInChI=1S/C13H14BrNO5/c1-2-3-19-13(18)15-7-9-4-10(14)6-11(5-9)20-8-12(16)17/h2,4-6H,1,3,7-8H2,(H,15,18)(H,16,17)
InChIKeyGGKCOOLURSFHHY-UHFFFAOYSA-N
XLogP2.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]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-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid
CID 167739160
2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid
CID 167734862
2-[3-bromo-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid
CID 167725344
2-[4-[2-(prop-2-enoxycarbonylamino)ethyl]phenoxy]acetic acid
CID 22160443
prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate
CID 155887479
2-(3-bromo-5-fluorophenoxy)acetic acid
CID 81321991
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
2-[3-bromo-5-(trifluoromethyl)phenoxy]acetic acid
CID 154733834
2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid
CID 88543880
prop-2-enyl N-[[4-[(prop-1-enylideneamino)methyl]phenyl]methyl]carbamate
CID 123763857
prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate
CID 123602498
2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 171843596

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid (CID 167732051) is 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid is C=CCOC(=O)NCc1cc(Br)cc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid?
The InChIKey is GGKCOOLURSFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-2-3-19-13(18)15-7-9-4-10(14)6-11(5-9)20-8-12(16)17/h2,4-6H,1,3,7-8H2,(H,15,18)(H,16,17).
What are the key properties of 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid?
2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid has a molecular weight of 344.16 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid is sourced from PubChem (CID 167732051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).