6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one

C24H29NO3 — CID 145004683

IUPAC6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(C)ccc1OCc1ccc2c(c1)CCN(C1CCOCC1)C2=O
InChIInChI=1S/C24H29NO3/c1-3-19-14-17(2)4-7-23(19)28-16-18-5-6-22-20(15-18)8-11-25(24(22)26)21-9-12-27-13-10-21/h4-7,14-15,21H,3,8-13,16H2,1-2H3
InChIKeyUPVQOIDOKZWDNW-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.31
Rot. Bonds5

About 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one

6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 145004683) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID145004683
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(C)ccc1OCc1ccc2c(c1)CCN(C1CCOCC1)C2=O
InChIInChI=1S/C24H29NO3/c1-3-19-14-17(2)4-7-23(19)28-16-18-5-6-22-20(15-18)8-11-25(24(22)26)21-9-12-27-13-10-21/h4-7,14-15,21H,3,8-13,16H2,1-2H3
InChIKeyUPVQOIDOKZWDNW-UHFFFAOYSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one (CID 145004683) is 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one is CCc1cc(C)ccc1OCc1ccc2c(c1)CCN(C1CCOCC1)C2=O.
What is the InChIKey of 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is UPVQOIDOKZWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-3-19-14-17(2)4-7-23(19)28-16-18-5-6-22-20(15-18)8-11-25(24(22)26)21-9-12-27-13-10-21/h4-7,14-15,21H,3,8-13,16H2,1-2H3.
What are the key properties of 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one?
6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 379.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-4-methylphenoxy)methyl]-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 145004683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).