2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid

C17H10Br2FNO3 — CID 124550936

IUPAC2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1cc(Br)c(OCC(=O)O)c(Br)c1)c1ccccc1F
InChIInChI=1S/C17H10Br2FNO3/c18-13-6-10(7-14(19)17(13)24-9-16(22)23)5-11(8-21)12-3-1-2-4-15(12)20/h1-7H,9H2,(H,22,23)/b11-5-
InChIKeyBGEMQHQQRGTJTR-WZUFQYTHSA-N
MW455.08 g/mol
LogP4.88
Rot. Bonds5

About 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid

2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid (PubChem CID 124550936) has the molecular formula C17H10Br2FNO3 and a molecular weight of 455.08 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid
PubChem CID124550936
Molecular FormulaC17H10Br2FNO3
Molecular Weight455.08 g/mol
Exact Mass452.90
IUPAC Name2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1cc(Br)c(OCC(=O)O)c(Br)c1)c1ccccc1F
InChIInChI=1S/C17H10Br2FNO3/c18-13-6-10(7-14(19)17(13)24-9-16(22)23)5-11(8-21)12-3-1-2-4-15(12)20/h1-7H,9H2,(H,22,23)/b11-5-
InChIKeyBGEMQHQQRGTJTR-WZUFQYTHSA-N
XLogP4.88
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.08
LogP ≤ 54.88
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-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
CID 4573474
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
2-[2,6-dibromo-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 124652335
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
CID 1293336
2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375914
2-[2-chloro-4-[2-(2-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]acetic acid
CID 3445241
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126207514

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid (CID 124550936) is 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid is N#C/C(=C/c1cc(Br)c(OCC(=O)O)c(Br)c1)c1ccccc1F.
What is the InChIKey of 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is BGEMQHQQRGTJTR-WZUFQYTHSA-N. The full InChI is InChI=1S/C17H10Br2FNO3/c18-13-6-10(7-14(19)17(13)24-9-16(22)23)5-11(8-21)12-3-1-2-4-15(12)20/h1-7H,9H2,(H,22,23)/b11-5-.
What are the key properties of 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid?
2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 455.08 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 124550936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).