2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate

C21H16N2O4 — CID 2092968

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2n1
InChIInChI=1S/C21H16N2O4/c1-13-12-17(14-6-4-5-9-18(14)22-13)21(26)27-11-10-23-19(24)15-7-2-3-8-16(15)20(23)25/h2-9,12H,10-11H2,1H3
InChIKeyQMKFKRSXYDPTPN-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.00
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate (PubChem CID 2092968) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate
PubChem CID2092968
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2n1
InChIInChI=1S/C21H16N2O4/c1-13-12-17(14-6-4-5-9-18(14)22-13)21(26)27-11-10-23-19(24)15-7-2-3-8-16(15)20(23)25/h2-9,12H,10-11H2,1H3
InChIKeyQMKFKRSXYDPTPN-UHFFFAOYSA-N
XLogP3.00
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate (CID 2092968) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c2ccccc2n1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate?
The InChIKey is QMKFKRSXYDPTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-13-12-17(14-6-4-5-9-18(14)22-13)21(26)27-11-10-23-19(24)15-7-2-3-8-16(15)20(23)25/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2092968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).