diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate

C18H21ClFNO4 — CID 10499358

IUPACdiethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate
SMILESCCOC(=O)C(=CC(c1cc(Cl)c(F)c(C)n1)C1CC1)C(=O)OCC
InChIInChI=1S/C18H21ClFNO4/c1-4-24-17(22)13(18(23)25-5-2)8-12(11-6-7-11)15-9-14(19)16(20)10(3)21-15/h8-9,11-12H,4-7H2,1-3H3
InChIKeySQVDIMWVSDSROO-UHFFFAOYSA-N
MW369.82 g/mol
LogP3.73
Rot. Bonds7

About diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate

diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate (PubChem CID 10499358) has the molecular formula C18H21ClFNO4 and a molecular weight of 369.82 g/mol. Its IUPAC name is diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate
PubChem CID10499358
Molecular FormulaC18H21ClFNO4
Molecular Weight369.82 g/mol
Exact Mass369.11
IUPAC Namediethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate
SMILESCCOC(=O)C(=CC(c1cc(Cl)c(F)c(C)n1)C1CC1)C(=O)OCC
InChIInChI=1S/C18H21ClFNO4/c1-4-24-17(22)13(18(23)25-5-2)8-12(11-6-7-11)15-9-14(19)16(20)10(3)21-15/h8-9,11-12H,4-7H2,1-3H3
InChIKeySQVDIMWVSDSROO-UHFFFAOYSA-N
XLogP3.73
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate (CID 10499358) is diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate is CCOC(=O)C(=CC(c1cc(Cl)c(F)c(C)n1)C1CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate?
The InChIKey is SQVDIMWVSDSROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO4/c1-4-24-17(22)13(18(23)25-5-2)8-12(11-6-7-11)15-9-14(19)16(20)10(3)21-15/h8-9,11-12H,4-7H2,1-3H3.
What are the key properties of diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate?
diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate has a molecular weight of 369.82 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate is sourced from PubChem (CID 10499358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).