2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone

C25H23NO — CID 24766664

IUPAC2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone
SMILESC=C1CN(Cc2ccccc2)C(CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23NO/c1-19-17-26(18-20-10-4-2-5-11-20)24(23-15-9-8-14-22(19)23)16-25(27)21-12-6-3-7-13-21/h2-15,24H,1,16-18H2
InChIKeyFVQZPVMKWQCBNI-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.53
Rot. Bonds5

About 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone

2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone (PubChem CID 24766664) has the molecular formula C25H23NO and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone
PubChem CID24766664
Molecular FormulaC25H23NO
Molecular Weight353.47 g/mol
Exact Mass353.18
IUPAC Name2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone
SMILESC=C1CN(Cc2ccccc2)C(CC(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23NO/c1-19-17-26(18-20-10-4-2-5-11-20)24(23-15-9-8-14-22(19)23)16-25(27)21-12-6-3-7-13-21/h2-15,24H,1,16-18H2
InChIKeyFVQZPVMKWQCBNI-UHFFFAOYSA-N
XLogP5.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate
CID 123835498
sulfanyl 2-[4-methylidene-2-[(4-methylphenyl)methyl]-1,3-dihydroisoquinolin-1-yl]acetate
CID 144503534
ethyl 2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetate
CID 159170180
N-(2-aminophenyl)-2-[2-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-methylidene-1,3-dihydroisoquinolin-1-yl]acetamide
CID 157097022
2-(2-benzyl-3,4-dihydro-1H-isoquinolin-4-yl)-1-phenylethanone
CID 146163387
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
1-benzyl-3-methyl-5-phenacylpiperidin-4-one
CID 21498288
2-(2-bromocyclopropyl)-1-phenylethanone
CID 174508043
3-benzoyl-1-benzyl-2-tert-butylimidazolidin-4-one
CID 570264
2-[(1R,8S)-2-methylidene-1,3,5,6,7,8-hexahydropyrrolizin-1-yl]-1-phenylethanone
CID 102092381
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone (CID 24766664) is 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone is C=C1CN(Cc2ccccc2)C(CC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone?
The InChIKey is FVQZPVMKWQCBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO/c1-19-17-26(18-20-10-4-2-5-11-20)24(23-15-9-8-14-22(19)23)16-25(27)21-12-6-3-7-13-21/h2-15,24H,1,16-18H2.
What are the key properties of 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone?
2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone has a molecular weight of 353.47 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-4-methylidene-1,3-dihydroisoquinolin-1-yl)-1-phenylethanone is sourced from PubChem (CID 24766664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).