ethane;2-(4-methylphenyl)isoquinolin-1-one

C24H37NO — CID 91168676

IUPACethane;2-(4-methylphenyl)isoquinolin-1-one
SMILESCC.CC.CC.CC.Cc1ccc(-n2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13NO.4C2H6/c1-12-6-8-14(9-7-12)17-11-10-13-4-2-3-5-15(13)16(17)18;4*1-2/h2-11H,1H3;4*1-2H3
InChIKeySDJVXEVRQWZGMH-UHFFFAOYSA-N
MW355.57 g/mol
LogP7.40
Rot. Bonds1

About ethane;2-(4-methylphenyl)isoquinolin-1-one

ethane;2-(4-methylphenyl)isoquinolin-1-one (PubChem CID 91168676) has the molecular formula C24H37NO and a molecular weight of 355.57 g/mol. Its IUPAC name is ethane;2-(4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Nameethane;2-(4-methylphenyl)isoquinolin-1-one
PubChem CID91168676
Molecular FormulaC24H37NO
Molecular Weight355.57 g/mol
Exact Mass355.29
IUPAC Nameethane;2-(4-methylphenyl)isoquinolin-1-one
SMILESCC.CC.CC.CC.Cc1ccc(-n2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C16H13NO.4C2H6/c1-12-6-8-14(9-7-12)17-11-10-13-4-2-3-5-15(13)16(17)18;4*1-2/h2-11H,1H3;4*1-2H3
InChIKeySDJVXEVRQWZGMH-UHFFFAOYSA-N
XLogP7.40
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methylphenyl)isoquinolin-1-one?
The IUPAC name of ethane;2-(4-methylphenyl)isoquinolin-1-one (CID 91168676) is ethane;2-(4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for ethane;2-(4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for ethane;2-(4-methylphenyl)isoquinolin-1-one is CC.CC.CC.CC.Cc1ccc(-n2ccc3ccccc3c2=O)cc1.
What is the InChIKey of ethane;2-(4-methylphenyl)isoquinolin-1-one?
The InChIKey is SDJVXEVRQWZGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO.4C2H6/c1-12-6-8-14(9-7-12)17-11-10-13-4-2-3-5-15(13)16(17)18;4*1-2/h2-11H,1H3;4*1-2H3.
What are the key properties of ethane;2-(4-methylphenyl)isoquinolin-1-one?
ethane;2-(4-methylphenyl)isoquinolin-1-one has a molecular weight of 355.57 g/mol, XLogP of 7.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 91168676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).