4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid

C23H15FINO3 — CID 3997535

IUPAC4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1)c1ccccc1F
InChIInChI=1S/C23H15FINO3/c24-20-4-2-1-3-19(20)18(13-26)11-16-7-10-22(21(25)12-16)29-14-15-5-8-17(9-6-15)23(27)28/h1-12H,14H2,(H,27,28)
InChIKeyJRCJDVDGUDLPFO-UHFFFAOYSA-N
MW499.28 g/mol
LogP5.77
Rot. Bonds6

About 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid

4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid (PubChem CID 3997535) has the molecular formula C23H15FINO3 and a molecular weight of 499.28 g/mol. Its IUPAC name is 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
PubChem CID3997535
Molecular FormulaC23H15FINO3
Molecular Weight499.28 g/mol
Exact Mass499.01
IUPAC Name4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
SMILESN#CC(=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1)c1ccccc1F
InChIInChI=1S/C23H15FINO3/c24-20-4-2-1-3-19(20)18(13-26)11-16-7-10-22(21(25)12-16)29-14-15-5-8-17(9-6-15)23(27)28/h1-12H,14H2,(H,27,28)
InChIKeyJRCJDVDGUDLPFO-UHFFFAOYSA-N
XLogP5.77
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.28
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219154
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
CID 2219147
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205939

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid (CID 3997535) is 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid is N#CC(=Cc1ccc(OCc2ccc(C(=O)O)cc2)c(I)c1)c1ccccc1F.
What is the InChIKey of 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid?
The InChIKey is JRCJDVDGUDLPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FINO3/c24-20-4-2-1-3-19(20)18(13-26)11-16-7-10-22(21(25)12-16)29-14-15-5-8-17(9-6-15)23(27)28/h1-12H,14H2,(H,27,28).
What are the key properties of 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid?
4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid has a molecular weight of 499.28 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 3997535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).