ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane

C20H20Cl2N2O4 — CID 145166995

IUPACethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane
SMILESCCC.CCOC(=O)c1cc(Cl)c(Cl)c(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H12Cl2N2O4.C3H8/c1-2-25-17(24)12-7-11(18)14(19)13(20-12)8-21-15(22)9-5-3-4-6-10(9)16(21)23;1-3-2/h3-7H,2,8H2,1H3;3H2,1-2H3
InChIKeySJZYQTAOFOATHJ-UHFFFAOYSA-N
MW423.30 g/mol
LogP4.78
Rot. Bonds4

About ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane

ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane (PubChem CID 145166995) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane.

Molecular Properties

Compound Nameethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane
PubChem CID145166995
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Nameethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane
SMILESCCC.CCOC(=O)c1cc(Cl)c(Cl)c(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C17H12Cl2N2O4.C3H8/c1-2-25-17(24)12-7-11(18)14(19)13(20-12)8-21-15(22)9-5-3-4-6-10(9)16(21)23;1-3-2/h3-7H,2,8H2,1H3;3H2,1-2H3
InChIKeySJZYQTAOFOATHJ-UHFFFAOYSA-N
XLogP4.78
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.78
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-chloro-6-[(1,3-dioxoisoindol-2-yl)methyl]-3-fluoropyridine-2-carboxylate
CID 122609536
ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
CID 178053172
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 52904818
ethyl 2-(2-chlorophenyl)-1,3-oxazole-4-carboxylate
CID 53407303
ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate
CID 3959049
ethyl 6-chloro-1-oxopyrimido[1,2-a]quinoline-3-carboxylate
CID 150202984
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496069
diethyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70603476
ethyl 6-[(4-bromophenyl)methyl]-5-(2-chlorophenyl)pyridine-2-carboxylate
CID 25194879
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane?
The IUPAC name of ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane (CID 145166995) is ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane.
What is the SMILES notation for ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane?
The canonical SMILES for ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane is CCC.CCOC(=O)c1cc(Cl)c(Cl)c(CN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane?
The InChIKey is SJZYQTAOFOATHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4.C3H8/c1-2-25-17(24)12-7-11(18)14(19)13(20-12)8-21-15(22)9-5-3-4-6-10(9)16(21)23;1-3-2/h3-7H,2,8H2,1H3;3H2,1-2H3.
What are the key properties of ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane?
ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane has a molecular weight of 423.30 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dichloro-6-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carboxylate;propane is sourced from PubChem (CID 145166995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).