2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid

C18H13FINO4 — CID 3359727

IUPAC2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C(C#N)c2ccccc2F)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H13FINO4/c1-24-16-8-11(7-15(20)18(16)25-10-17(22)23)6-12(9-21)13-4-2-3-5-14(13)19/h2-8H,10H2,1H3,(H,22,23)
InChIKeyWHLDGGNLQMGEAQ-UHFFFAOYSA-N
MW453.21 g/mol
LogP3.97
Rot. Bonds6

About 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 3359727) has the molecular formula C18H13FINO4 and a molecular weight of 453.21 g/mol. Its IUPAC name is 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID3359727
Molecular FormulaC18H13FINO4
Molecular Weight453.21 g/mol
Exact Mass452.99
IUPAC Name2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C(C#N)c2ccccc2F)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H13FINO4/c1-24-16-8-11(7-15(20)18(16)25-10-17(22)23)6-12(9-21)13-4-2-3-5-14(13)19/h2-8H,10H2,1H3,(H,22,23)
InChIKeyWHLDGGNLQMGEAQ-UHFFFAOYSA-N
XLogP3.97
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic 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

2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124580024
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3969045
2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 124550936
2-[2-chloro-4-[2-(2-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]acetic acid
CID 3445241
2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
CID 4573474
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3899190
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
CID 126376426
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 39114207
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 3359727) is 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(C=C(C#N)c2ccccc2F)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is WHLDGGNLQMGEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FINO4/c1-24-16-8-11(7-15(20)18(16)25-10-17(22)23)6-12(9-21)13-4-2-3-5-14(13)19/h2-8H,10H2,1H3,(H,22,23).
What are the key properties of 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 453.21 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 3359727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).