(Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid

C11H7Cl2FINO4 — CID 87889871

IUPAC(Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid
SMILESCCO/C=C(\C(=O)O)C(=O)c1c(Cl)nc(Cl)c(F)c1I
InChIInChI=1S/C11H7Cl2FINO4/c1-2-20-3-4(11(18)19)8(17)5-7(15)6(14)10(13)16-9(5)12/h3H,2H2,1H3,(H,18,19)/b4-3-
InChIKeyHDONAIDLXBVBFU-ARJAWSKDSA-N
MW433.99 g/mol
LogP3.32
Rot. Bonds5

About (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid

(Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid (PubChem CID 87889871) has the molecular formula C11H7Cl2FINO4 and a molecular weight of 433.99 g/mol. Its IUPAC name is (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid
PubChem CID87889871
Molecular FormulaC11H7Cl2FINO4
Molecular Weight433.99 g/mol
Exact Mass432.88
IUPAC Name(Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid
SMILESCCO/C=C(\C(=O)O)C(=O)c1c(Cl)nc(Cl)c(F)c1I
InChIInChI=1S/C11H7Cl2FINO4/c1-2-20-3-4(11(18)19)8(17)5-7(15)6(14)10(13)16-9(5)12/h3H,2H2,1H3,(H,18,19)/b4-3-
InChIKeyHDONAIDLXBVBFU-ARJAWSKDSA-N
XLogP3.32
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid?
The IUPAC name of (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid (CID 87889871) is (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid.
What is the SMILES notation for (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid?
The canonical SMILES for (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid is CCO/C=C(\C(=O)O)C(=O)c1c(Cl)nc(Cl)c(F)c1I.
What is the InChIKey of (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid?
The InChIKey is HDONAIDLXBVBFU-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H7Cl2FINO4/c1-2-20-3-4(11(18)19)8(17)5-7(15)6(14)10(13)16-9(5)12/h3H,2H2,1H3,(H,18,19)/b4-3-.
What are the key properties of (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid?
(Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid has a molecular weight of 433.99 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 87889871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).