2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid

C17H11BrFNO3 — CID 1266361

IUPAC2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid
SMILESN#CC(=Cc1ccc(OCC(=O)O)c(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C17H11BrFNO3/c18-15-8-11(1-6-16(15)23-10-17(21)22)7-13(9-20)12-2-4-14(19)5-3-12/h1-8H,10H2,(H,21,22)
InChIKeyDTVYQMKETQPCHJ-UHFFFAOYSA-N
MW376.18 g/mol
LogP4.12
Rot. Bonds5

About 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid

2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid (PubChem CID 1266361) has the molecular formula C17H11BrFNO3 and a molecular weight of 376.18 g/mol. Its IUPAC name is 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid
PubChem CID1266361
Molecular FormulaC17H11BrFNO3
Molecular Weight376.18 g/mol
Exact Mass374.99
IUPAC Name2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid
SMILESN#CC(=Cc1ccc(OCC(=O)O)c(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C17H11BrFNO3/c18-15-8-11(1-6-16(15)23-10-17(21)22)7-13(9-20)12-2-4-14(19)5-3-12/h1-8H,10H2,(H,21,22)
InChIKeyDTVYQMKETQPCHJ-UHFFFAOYSA-N
XLogP4.12
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
2-[2-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 2201325
2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126396068
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate
CID 1292025
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 124652335
2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
CID 1293336
(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile
CID 2263672
2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 5136904
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid (CID 1266361) is 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid is N#CC(=Cc1ccc(OCC(=O)O)c(Br)c1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is DTVYQMKETQPCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO3/c18-15-8-11(1-6-16(15)23-10-17(21)22)7-13(9-20)12-2-4-14(19)5-3-12/h1-8H,10H2,(H,21,22).
What are the key properties of 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid?
2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 376.18 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 1266361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).