ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate

C13H12Cl2FNO4 — CID 10783056

IUPACethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C13H12Cl2FNO4/c1-3-20-6-8(13(19)21-4-2)10(18)7-5-9(16)12(15)17-11(7)14/h5-6H,3-4H2,1-2H3/b8-6-
InChIKeyUAELSWPMQFFVHB-VURMDHGXSA-N
MW336.15 g/mol
LogP3.19
Rot. Bonds6

About ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate

ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate (PubChem CID 10783056) has the molecular formula C13H12Cl2FNO4 and a molecular weight of 336.15 g/mol. Its IUPAC name is ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate
PubChem CID10783056
Molecular FormulaC13H12Cl2FNO4
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Nameethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C13H12Cl2FNO4/c1-3-20-6-8(13(19)21-4-2)10(18)7-5-9(16)12(15)17-11(7)14/h5-6H,3-4H2,1-2H3/b8-6-
InChIKeyUAELSWPMQFFVHB-VURMDHGXSA-N
XLogP3.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate (CID 10783056) is ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate is CCO/C=C(\C(=O)OCC)C(=O)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate?
The InChIKey is UAELSWPMQFFVHB-VURMDHGXSA-N. The full InChI is InChI=1S/C13H12Cl2FNO4/c1-3-20-6-8(13(19)21-4-2)10(18)7-5-9(16)12(15)17-11(7)14/h5-6H,3-4H2,1-2H3/b8-6-.
What are the key properties of ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate?
ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate has a molecular weight of 336.15 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2,6-dichloro-5-fluoropyridine-3-carbonyl)-3-ethoxyprop-2-enoate is sourced from PubChem (CID 10783056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).