1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one

About 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one

1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one (PubChem CID 159964122) has the molecular formula C37H45Cl2NO7S and a molecular weight of 718.74 g/mol. Its IUPAC name is 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one.

Molecular Properties

Compound Name	1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one
PubChem CID	159964122
Molecular Formula	C37H45Cl2NO7S
Molecular Weight	718.74 g/mol
Exact Mass	717.23
IUPAC Name	1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one
SMILES	CCCC(=O)c1cccc(C(=O)CCCOCCOCCOCCCS(=O)(=O)c2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c1
InChI	InChI=1S/C37H45Cl2NO7S/c1-3-8-36(41)28-10-4-11-29(21-28)37(42)13-6-14-45-16-18-47-19-17-46-15-7-20-48(43,44)31-12-5-9-27(22-31)33-25-40(2)26-34-32(33)23-30(38)24-35(34)39/h4-5,9-12,21-24,33H,3,6-8,13-20,25-26H2,1-2H3
InChIKey	QZAYQGXJTHEZDO-UHFFFAOYSA-N
XLogP	7.43
TPSA	99.21 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	20
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.74
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one?

The IUPAC name of 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one (CID 159964122) is 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one.

What is the SMILES notation for 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one?

The canonical SMILES for 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one is CCCC(=O)c1cccc(C(=O)CCCOCCOCCOCCCS(=O)(=O)c2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c1.

What is the InChIKey of 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one?

The InChIKey is QZAYQGXJTHEZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Cl2NO7S/c1-3-8-36(41)28-10-4-11-29(21-28)37(42)13-6-14-45-16-18-47-19-17-46-15-7-20-48(43,44)31-12-5-9-27(22-31)33-25-40(2)26-34-32(33)23-30(38)24-35(34)39/h4-5,9-12,21-24,33H,3,6-8,13-20,25-26H2,1-2H3.

What are the key properties of 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one?

1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one has a molecular weight of 718.74 g/mol, XLogP of 7.43, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butanoylphenyl)-4-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]butan-1-one is sourced from PubChem (CID 159964122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).