4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

C21H23NO2 — CID 141336166

IUPAC4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)C(CCN1Cc3ccccc3C1)CCC2=O
InChIInChI=1S/C21H23NO2/c1-24-18-7-8-19-20(12-18)15(6-9-21(19)23)10-11-22-13-16-4-2-3-5-17(16)14-22/h2-5,7-8,12,15H,6,9-11,13-14H2,1H3
InChIKeyBJIGFVOALDBNPQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.16
Rot. Bonds4

About 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 141336166) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID141336166
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1)C(CCN1Cc3ccccc3C1)CCC2=O
InChIInChI=1S/C21H23NO2/c1-24-18-7-8-19-20(12-18)15(6-9-21(19)23)10-11-22-13-16-4-2-3-5-17(16)14-22/h2-5,7-8,12,15H,6,9-11,13-14H2,1H3
InChIKeyBJIGFVOALDBNPQ-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 141336166) is 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is COc1ccc2c(c1)C(CCN1Cc3ccccc3C1)CCC2=O.
What is the InChIKey of 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BJIGFVOALDBNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-24-18-7-8-19-20(12-18)15(6-9-21(19)23)10-11-22-13-16-4-2-3-5-17(16)14-22/h2-5,7-8,12,15H,6,9-11,13-14H2,1H3.
What are the key properties of 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 321.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 141336166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).