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

C24H20N2O5 — CID 178053172

IUPACethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)cc(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C24H20N2O5/c1-3-31-24(29)21-13-16(15-8-10-18(30-2)11-9-15)12-17(25-21)14-26-22(27)19-6-4-5-7-20(19)23(26)28/h4-13H,3,14H2,1-2H3
InChIKeyVVCCHMNHZMOSBA-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.73
Rot. Bonds6

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

ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate (PubChem CID 178053172) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
PubChem CID178053172
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Nameethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)cc(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C24H20N2O5/c1-3-31-24(29)21-13-16(15-8-10-18(30-2)11-9-15)12-17(25-21)14-26-22(27)19-6-4-5-7-20(19)23(26)28/h4-13H,3,14H2,1-2H3
InChIKeyVVCCHMNHZMOSBA-UHFFFAOYSA-N
XLogP3.73
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate (CID 178053172) is ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)cc(CN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate?
The InChIKey is VVCCHMNHZMOSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-3-31-24(29)21-13-16(15-8-10-18(30-2)11-9-15)12-17(25-21)14-26-22(27)19-6-4-5-7-20(19)23(26)28/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate?
ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(1,3-dioxoisoindol-2-yl)methyl]-4-(4-methoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 178053172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).