(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate

C25H23NO3 — CID 54753098

IUPAC(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H23NO3/c1-25(18-29-24(28)20-12-6-3-7-13-20)16-21-14-8-9-15-22(21)17-26(25)23(27)19-10-4-2-5-11-19/h2-15H,16-18H2,1H3
InChIKeyIZIKLIWGNWLSKX-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.50
Rot. Bonds4

About (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate

(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate (PubChem CID 54753098) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate.

Molecular Properties

Compound Name(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate
PubChem CID54753098
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1
InChIInChI=1S/C25H23NO3/c1-25(18-29-24(28)20-12-6-3-7-13-20)16-21-14-8-9-15-22(21)17-26(25)23(27)19-10-4-2-5-11-19/h2-15H,16-18H2,1H3
InChIKeyIZIKLIWGNWLSKX-UHFFFAOYSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate?
The IUPAC name of (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate (CID 54753098) is (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate.
What is the SMILES notation for (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate?
The canonical SMILES for (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate is CC1(COC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1.
What is the InChIKey of (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate?
The InChIKey is IZIKLIWGNWLSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-25(18-29-24(28)20-12-6-3-7-13-20)16-21-14-8-9-15-22(21)17-26(25)23(27)19-10-4-2-5-11-19/h2-15H,16-18H2,1H3.
What are the key properties of (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate?
(2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate has a molecular weight of 385.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-3-methyl-1,4-dihydroisoquinolin-3-yl)methyl benzoate is sourced from PubChem (CID 54753098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).