3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid

C17H14BrClO4 — CID 20990863

IUPAC3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)cc(Br)c1OCCOc1ccccc1
InChIInChI=1S/C17H14BrClO4/c18-15-11-13(19)10-12(6-7-16(20)21)17(15)23-9-8-22-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyFCMGBMZWYNSUET-UHFFFAOYSA-N
MW397.65 g/mol
LogP4.66
Rot. Bonds7

About 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid

3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 20990863) has the molecular formula C17H14BrClO4 and a molecular weight of 397.65 g/mol. Its IUPAC name is 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
PubChem CID20990863
Molecular FormulaC17H14BrClO4
Molecular Weight397.65 g/mol
Exact Mass395.98
IUPAC Name3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)cc(Br)c1OCCOc1ccccc1
InChIInChI=1S/C17H14BrClO4/c18-15-11-13(19)10-12(6-7-16(20)21)17(15)23-9-8-22-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyFCMGBMZWYNSUET-UHFFFAOYSA-N
XLogP4.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
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'}

Analyze 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic 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

3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20988139
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
3-[2-[2-(4-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20994228
3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzaldehyde
CID 20990408
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid
CID 22687633
2-phenoxyethyl 3-(2-chlorophenyl)prop-2-enoate
CID 4980822
3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20993634
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid (CID 20990863) is 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)cc(Br)c1OCCOc1ccccc1.
What is the InChIKey of 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is FCMGBMZWYNSUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClO4/c18-15-11-13(19)10-12(6-7-16(20)21)17(15)23-9-8-22-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H,20,21).
What are the key properties of 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 397.65 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 20990863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).