ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate

C18H16ClFN2O3 — CID 123510794

IUPACethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate
SMILES[C-]#[N+]C(C)(C(=O)OCC)c1ccc(OC)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H16ClFN2O3/c1-5-25-17(23)18(2,21-3)15-9-8-14(24-4)16(22-15)11-6-7-13(20)12(19)10-11/h6-10H,5H2,1-2,4H3
InChIKeyZQDVAEFQKWZTLZ-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.25
Rot. Bonds5

About ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate

ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate (PubChem CID 123510794) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate.

Molecular Properties

Compound Nameethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate
PubChem CID123510794
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Nameethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate
SMILES[C-]#[N+]C(C)(C(=O)OCC)c1ccc(OC)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H16ClFN2O3/c1-5-25-17(23)18(2,21-3)15-9-8-14(24-4)16(22-15)11-6-7-13(20)12(19)10-11/h6-10H,5H2,1-2,4H3
InChIKeyZQDVAEFQKWZTLZ-UHFFFAOYSA-N
XLogP4.25
TPSA52.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropan-1-amine
CID 163689738
2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-fluoro-3-(methylamino)propan-2-ol
CID 123907216
2-bromo-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone
CID 90061824
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-(3-chloro-4-propoxyphenyl)-4-cyclopropyl-4-hydroxybutan-1-one
CID 157451917
1-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol;4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;bis(2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide)
CID 161280168
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-1-[4-(1,1-difluoroethoxy)-3-methoxyphenyl]-4-hydroxybutan-1-one
CID 158390301
2-bromo-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanol
CID 90061819
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide
CID 139444094
ethane;2-fluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]propan-1-amine;methane
CID 144795671
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
CID 123645246
3-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1,1,1-trifluoropropan-2-ol;2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]-N-methylacetamide
CID 159360211
4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-cyclopropyl-4-hydroxy-1-[4-(3-hydroxypropyl)-3-methoxyphenyl]butan-1-one
CID 158300254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate?
The IUPAC name of ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate (CID 123510794) is ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate.
What is the SMILES notation for ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate?
The canonical SMILES for ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate is [C-]#[N+]C(C)(C(=O)OCC)c1ccc(OC)c(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate?
The InChIKey is ZQDVAEFQKWZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-5-25-17(23)18(2,21-3)15-9-8-14(24-4)16(22-15)11-6-7-13(20)12(19)10-11/h6-10H,5H2,1-2,4H3.
What are the key properties of ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate?
ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate has a molecular weight of 362.79 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-isocyanopropanoate is sourced from PubChem (CID 123510794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).