2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

C23H27NO — CID 77323800

IUPAC2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESCC1C(=O)C2CCCCC2NC1c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C23H27NO/c1-16-22(24-21-10-6-5-9-20(21)23(16)25)19-13-11-18(12-14-19)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,16,20-22,24H,5-6,9-10,15H2,1H3
InChIKeyVETCVOGBHIJPLS-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.69
Rot. Bonds3

About 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (PubChem CID 77323800) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
PubChem CID77323800
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESCC1C(=O)C2CCCCC2NC1c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C23H27NO/c1-16-22(24-21-10-6-5-9-20(21)23(16)25)19-13-11-18(12-14-19)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,16,20-22,24H,5-6,9-10,15H2,1H3
InChIKeyVETCVOGBHIJPLS-UHFFFAOYSA-N
XLogP4.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The IUPAC name of 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (CID 77323800) is 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.
What is the SMILES notation for 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The canonical SMILES for 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is CC1C(=O)C2CCCCC2NC1c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The InChIKey is VETCVOGBHIJPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-16-22(24-21-10-6-5-9-20(21)23(16)25)19-13-11-18(12-14-19)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,16,20-22,24H,5-6,9-10,15H2,1H3.
What are the key properties of 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one has a molecular weight of 333.48 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylphenyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is sourced from PubChem (CID 77323800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).