ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate

C22H19BrN2O5 — CID 10390010

IUPACethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1c2ccc(Br)cc2CCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19BrN2O5/c1-2-30-22(29)21(28)25-15(9-7-13-11-14(23)8-10-18(13)25)12-24-19(26)16-5-3-4-6-17(16)20(24)27/h3-6,8,10-11,15H,2,7,9,12H2,1H3
InChIKeyJYICPMWHLMLYNZ-UHFFFAOYSA-N
MW471.31 g/mol
LogP2.96
Rot. Bonds3

About ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate

ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate (PubChem CID 10390010) has the molecular formula C22H19BrN2O5 and a molecular weight of 471.31 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate
PubChem CID10390010
Molecular FormulaC22H19BrN2O5
Molecular Weight471.31 g/mol
Exact Mass470.05
IUPAC Nameethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1c2ccc(Br)cc2CCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19BrN2O5/c1-2-30-22(29)21(28)25-15(9-7-13-11-14(23)8-10-18(13)25)12-24-19(26)16-5-3-4-6-17(16)20(24)27/h3-6,8,10-11,15H,2,7,9,12H2,1H3
InChIKeyJYICPMWHLMLYNZ-UHFFFAOYSA-N
XLogP2.96
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate (CID 10390010) is ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1c2ccc(Br)cc2CCC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate?
The InChIKey is JYICPMWHLMLYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O5/c1-2-30-22(29)21(28)25-15(9-7-13-11-14(23)8-10-18(13)25)12-24-19(26)16-5-3-4-6-17(16)20(24)27/h3-6,8,10-11,15H,2,7,9,12H2,1H3.
What are the key properties of ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate?
ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate has a molecular weight of 471.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-oxoacetate is sourced from PubChem (CID 10390010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).