2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid

C18H12Cl2INO4 — CID 124580024

IUPAC2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2Cl)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H12Cl2INO4/c1-25-16-6-10(5-15(21)18(16)26-9-17(23)24)4-11(8-22)13-3-2-12(19)7-14(13)20/h2-7H,9H2,1H3,(H,23,24)/b11-4-
InChIKeyJFKKYRYKOZUJBE-WCIBSUBMSA-N
MW504.11 g/mol
LogP5.13
Rot. Bonds6

About 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 124580024) has the molecular formula C18H12Cl2INO4 and a molecular weight of 504.11 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID124580024
Molecular FormulaC18H12Cl2INO4
Molecular Weight504.11 g/mol
Exact Mass502.92
IUPAC Name2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2Cl)cc(I)c1OCC(=O)O
InChIInChI=1S/C18H12Cl2INO4/c1-25-16-6-10(5-15(21)18(16)26-9-17(23)24)4-11(8-22)13-3-2-12(19)7-14(13)20/h2-7H,9H2,1H3,(H,23,24)/b11-4-
InChIKeyJFKKYRYKOZUJBE-WCIBSUBMSA-N
XLogP5.13
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.11
LogP ≤ 55.13
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'}

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Related Compounds

2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
2-[2-chloro-4-[2-(2-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]acetic acid
CID 3445241
(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201523
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
2-[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-ethoxyphenoxy]acetic acid
CID 1291084
2-[2-iodo-6-methoxy-4-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 126066077
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N,N-dimethylprop-2-enamide
CID 124534374
(Z)-2-(2,4-dichlorophenyl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
CID 135042499
N-(2-chlorophenyl)-2-[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126260068
2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
CID 4573474
2-[2-bromo-6-chloro-4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]acetic acid
CID 1293336
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 124580024) is 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(/C=C(/C#N)c2ccc(Cl)cc2Cl)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is JFKKYRYKOZUJBE-WCIBSUBMSA-N. The full InChI is InChI=1S/C18H12Cl2INO4/c1-25-16-6-10(5-15(21)18(16)26-9-17(23)24)4-11(8-22)13-3-2-12(19)7-14(13)20/h2-7H,9H2,1H3,(H,23,24)/b11-4-.
What are the key properties of 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 504.11 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 124580024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).