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

C16H11BrClFO3 — CID 20988139

IUPAC3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C16H11BrClFO3/c17-13-8-12(18)7-10(5-6-15(20)21)16(13)22-9-11-3-1-2-4-14(11)19/h1-8H,9H2,(H,20,21)
InChIKeyIKTIARWOESQGSL-UHFFFAOYSA-N
MW385.62 g/mol
LogP4.92
Rot. Bonds5

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

3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 20988139) has the molecular formula C16H11BrClFO3 and a molecular weight of 385.62 g/mol. Its IUPAC name is 3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID20988139
Molecular FormulaC16H11BrClFO3
Molecular Weight385.62 g/mol
Exact Mass383.96
IUPAC Name3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C16H11BrClFO3/c17-13-8-12(18)7-10(5-6-15(20)21)16(13)22-9-11-3-1-2-4-14(11)19/h1-8H,9H2,(H,20,21)
InChIKeyIKTIARWOESQGSL-UHFFFAOYSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707072
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707071
3-[2-[(3-chloro-4-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 77010285
3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566
3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)benzaldehyde
CID 20985669
(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 43438791
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 20988139) is 3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is IKTIARWOESQGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFO3/c17-13-8-12(18)7-10(5-6-15(20)21)16(13)22-9-11-3-1-2-4-14(11)19/h1-8H,9H2,(H,20,21).
What are the key properties of 3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 385.62 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20988139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).