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

C23H14Cl2FNO3 — CID 126397910

IUPAC4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
SMILESN#C/C(=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C23H14Cl2FNO3/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-
InChIKeyQPEYMXAGHLNBQM-LSCVHKIXSA-N
MW442.27 g/mol
LogP6.47
Rot. Bonds6

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

4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid (PubChem CID 126397910) has the molecular formula C23H14Cl2FNO3 and a molecular weight of 442.27 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
PubChem CID126397910
Molecular FormulaC23H14Cl2FNO3
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
SMILESN#C/C(=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C23H14Cl2FNO3/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-
InChIKeyQPEYMXAGHLNBQM-LSCVHKIXSA-N
XLogP6.47
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 56.47
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

4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126398380
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398697
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395225
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796
(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051790
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398472
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid (CID 126397910) is 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid is N#C/C(=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1)c1cccc(F)c1.
What is the InChIKey of 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid?
The InChIKey is QPEYMXAGHLNBQM-LSCVHKIXSA-N. The full InChI is InChI=1S/C23H14Cl2FNO3/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-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid?
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid has a molecular weight of 442.27 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126397910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).