[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate

C26H21NO3 — CID 7786641

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H21NO3/c28-24(27-14-13-18-7-1-2-10-21(18)16-27)17-30-26(29)25-22-11-5-3-8-19(22)15-20-9-4-6-12-23(20)25/h1-12,15H,13-14,16-17H2
InChIKeyMGGRGWGFWYYNFA-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.73
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 7786641) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
PubChem CID7786641
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(OCC(=O)N1CCc2ccccc2C1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H21NO3/c28-24(27-14-13-18-7-1-2-10-21(18)16-27)17-30-26(29)25-22-11-5-3-8-19(22)15-20-9-4-6-12-23(20)25/h1-12,15H,13-14,16-17H2
InChIKeyMGGRGWGFWYYNFA-UHFFFAOYSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate (CID 7786641) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate is O=C(OCC(=O)N1CCc2ccccc2C1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is MGGRGWGFWYYNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c28-24(27-14-13-18-7-1-2-10-21(18)16-27)17-30-26(29)25-22-11-5-3-8-19(22)15-20-9-4-6-12-23(20)25/h1-12,15H,13-14,16-17H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 7786641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).