ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate

C17H12ClFN2O4 — CID 122609536

IUPACethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1F
InChIInChI=1S/C17H12ClFN2O4/c1-2-25-17(24)14-13(19)12(18)7-9(20-14)8-21-15(22)10-5-3-4-6-11(10)16(21)23/h3-7H,2,8H2,1H3
InChIKeyOZGIFEUZCRTSRT-UHFFFAOYSA-N
MW362.74 g/mol
LogP2.85
Rot. Bonds4

About ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate

ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate (PubChem CID 122609536) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate
PubChem CID122609536
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Nameethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1F
InChIInChI=1S/C17H12ClFN2O4/c1-2-25-17(24)14-13(19)12(18)7-9(20-14)8-21-15(22)10-5-3-4-6-11(10)16(21)23/h3-7H,2,8H2,1H3
InChIKeyOZGIFEUZCRTSRT-UHFFFAOYSA-N
XLogP2.85
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate
CID 122609413
ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane
CID 145166995
ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
CID 178053172
[4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-2-pyridinyl] carbamate
CID 175184311
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 52904818
diethyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70603476
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
CID 119005529
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 5-amino-2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 81262078
ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate
CID 107577886
ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate
CID 3959049

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate?
The IUPAC name of ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate (CID 122609536) is ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate is CCOC(=O)c1nc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1F.
What is the InChIKey of ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate?
The InChIKey is OZGIFEUZCRTSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c1-2-25-17(24)14-13(19)12(18)7-9(20-14)8-21-15(22)10-5-3-4-6-11(10)16(21)23/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate?
ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate has a molecular weight of 362.74 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate is sourced from PubChem (CID 122609536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).