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

C12H10Cl2FNO4 — CID 87890530

IUPAC(Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid
SMILESCCO/C=C(\C(=O)O)C(=O)c1c(Cl)nc(Cl)c(F)c1C
InChIInChI=1S/C12H10Cl2FNO4/c1-3-20-4-6(12(18)19)9(17)7-5(2)8(15)11(14)16-10(7)13/h4H,3H2,1-2H3,(H,18,19)/b6-4-
InChIKeyRRYASCNJNAPFIK-XQRVVYSFSA-N
MW322.12 g/mol
LogP3.02
Rot. Bonds5

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

(Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid (PubChem CID 87890530) has the molecular formula C12H10Cl2FNO4 and a molecular weight of 322.12 g/mol. Its IUPAC name is (Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid
PubChem CID87890530
Molecular FormulaC12H10Cl2FNO4
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Name(Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid
SMILESCCO/C=C(\C(=O)O)C(=O)c1c(Cl)nc(Cl)c(F)c1C
InChIInChI=1S/C12H10Cl2FNO4/c1-3-20-4-6(12(18)19)9(17)7-5(2)8(15)11(14)16-10(7)13/h4H,3H2,1-2H3,(H,18,19)/b6-4-
InChIKeyRRYASCNJNAPFIK-XQRVVYSFSA-N
XLogP3.02
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 53.02
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(2,6-dichloro-5-fluoro-4-iodopyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid
CID 87889871
ethyl 2,6-dichloro-5-fluoro-4-methylpyridine-3-carboxylate
CID 23364517
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate
CID 15075820
2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl chloride
CID 54448923
(Z)-2-benzoyl-3-ethoxyprop-2-enoic acid
CID 18689851
2-benzoyl-3-ethoxyprop-2-enoic acid
CID 54394152
ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate
CID 19374401
2-(ethoxymethylidene)-3-oxopentanoic acid
CID 87879356
ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate
CID 54075314
(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
CID 70362979
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3-methylbenzoyl)prop-2-enoate
CID 14052573
(Z)-3-ethoxy-2-(ethoxycarbonylcarbamoyl)prop-2-enoic acid
CID 118092145

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid?
The IUPAC name of (Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid (CID 87890530) is (Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid.
What is the SMILES notation for (Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid?
The canonical SMILES for (Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid is CCO/C=C(\C(=O)O)C(=O)c1c(Cl)nc(Cl)c(F)c1C.
What is the InChIKey of (Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid?
The InChIKey is RRYASCNJNAPFIK-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H10Cl2FNO4/c1-3-20-4-6(12(18)19)9(17)7-5(2)8(15)11(14)16-10(7)13/h4H,3H2,1-2H3,(H,18,19)/b6-4-.
What are the key properties of (Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid?
(Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid has a molecular weight of 322.12 g/mol, XLogP of 3.02, 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-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 87890530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).