methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate

C16H13ClFN3O3 — CID 178108846

IUPACmethyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(c3nccc(Cl)c3F)C2=O)c1
InChIInChI=1S/C16H13ClFN3O3/c1-24-15(22)10-3-2-4-11(9-10)20-7-8-21(16(20)23)14-13(18)12(17)5-6-19-14/h2-6,9H,7-8H2,1H3
InChIKeyHMBQUUDDQGSMEU-UHFFFAOYSA-N
MW349.75 g/mol
LogP3.11
Rot. Bonds3

About methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate

methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate (PubChem CID 178108846) has the molecular formula C16H13ClFN3O3 and a molecular weight of 349.75 g/mol. Its IUPAC name is methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate
PubChem CID178108846
Molecular FormulaC16H13ClFN3O3
Molecular Weight349.75 g/mol
Exact Mass349.06
IUPAC Namemethyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(c3nccc(Cl)c3F)C2=O)c1
InChIInChI=1S/C16H13ClFN3O3/c1-24-15(22)10-3-2-4-11(9-10)20-7-8-21(16(20)23)14-13(18)12(17)5-6-19-14/h2-6,9H,7-8H2,1H3
InChIKeyHMBQUUDDQGSMEU-UHFFFAOYSA-N
XLogP3.11
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate (CID 178108846) is methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(c3nccc(Cl)c3F)C2=O)c1.
What is the InChIKey of methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
The InChIKey is HMBQUUDDQGSMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3/c1-24-15(22)10-3-2-4-11(9-10)20-7-8-21(16(20)23)14-13(18)12(17)5-6-19-14/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate?
methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate has a molecular weight of 349.75 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chloro-3-fluoro-2-pyridinyl)-2-oxoimidazolidin-1-yl]benzoate is sourced from PubChem (CID 178108846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).