4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid

C23H14Br2FNO3 — CID 126398380

IUPAC4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1cccc(F)c1
InChIInChI=1S/C23H14Br2FNO3/c24-20-9-15(8-18(12-27)17-2-1-3-19(26)11-17)10-21(25)22(20)30-13-14-4-6-16(7-5-14)23(28)29/h1-11H,13H2,(H,28,29)/b18-8-
InChIKeySQCCUKAFXRWLRC-LSCVHKIXSA-N
MW531.18 g/mol
LogP6.69
Rot. Bonds6

About 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid

4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid (PubChem CID 126398380) has the molecular formula C23H14Br2FNO3 and a molecular weight of 531.18 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
PubChem CID126398380
Molecular FormulaC23H14Br2FNO3
Molecular Weight531.18 g/mol
Exact Mass528.93
IUPAC Name4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1cccc(F)c1
InChIInChI=1S/C23H14Br2FNO3/c24-20-9-15(8-18(12-27)17-2-1-3-19(26)11-17)10-21(25)22(20)30-13-14-4-6-16(7-5-14)23(28)29/h1-11H,13H2,(H,28,29)/b18-8-
InChIKeySQCCUKAFXRWLRC-LSCVHKIXSA-N
XLogP6.69
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.18
LogP ≤ 56.69
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'}

Analyze 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395225
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dibromophenoxy]methyl]benzoic acid
CID 126072819
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126377805
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 21375392
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 124549489

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid (CID 126398380) is 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid is N#C/C(=C/c1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1cccc(F)c1.
What is the InChIKey of 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid?
The InChIKey is SQCCUKAFXRWLRC-LSCVHKIXSA-N. The full InChI is InChI=1S/C23H14Br2FNO3/c24-20-9-15(8-18(12-27)17-2-1-3-19(26)11-17)10-21(25)22(20)30-13-14-4-6-16(7-5-14)23(28)29/h1-11H,13H2,(H,28,29)/b18-8-.
What are the key properties of 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid?
4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid has a molecular weight of 531.18 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126398380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).