6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline

C31H39NO3S — CID 59158831

IUPAC6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCCCc1ccc(-c2ccc(CCCOc3ccc4c(c3)CCN(CCS(C)(=O)=O)C4)cc2)cc1
InChIInChI=1S/C31H39NO3S/c1-3-4-6-25-8-12-27(13-9-25)28-14-10-26(11-15-28)7-5-21-35-31-17-16-30-24-32(19-18-29(30)23-31)20-22-36(2,33)34/h8-17,23H,3-7,18-22,24H2,1-2H3
InChIKeyWILVXMZWKUTGFU-UHFFFAOYSA-N
MW505.72 g/mol
LogP6.11
Rot. Bonds12

About 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline

6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 59158831) has the molecular formula C31H39NO3S and a molecular weight of 505.72 g/mol. Its IUPAC name is 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID59158831
Molecular FormulaC31H39NO3S
Molecular Weight505.72 g/mol
Exact Mass505.27
IUPAC Name6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCCCc1ccc(-c2ccc(CCCOc3ccc4c(c3)CCN(CCS(C)(=O)=O)C4)cc2)cc1
InChIInChI=1S/C31H39NO3S/c1-3-4-6-25-8-12-27(13-9-25)28-14-10-26(11-15-28)7-5-21-35-31-17-16-30-24-32(19-18-29(30)23-31)20-22-36(2,33)34/h8-17,23H,3-7,18-22,24H2,1-2H3
InChIKeyWILVXMZWKUTGFU-UHFFFAOYSA-N
XLogP6.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline (CID 59158831) is 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline is CCCCc1ccc(-c2ccc(CCCOc3ccc4c(c3)CCN(CCS(C)(=O)=O)C4)cc2)cc1.
What is the InChIKey of 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is WILVXMZWKUTGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3S/c1-3-4-6-25-8-12-27(13-9-25)28-14-10-26(11-15-28)7-5-21-35-31-17-16-30-24-32(19-18-29(30)23-31)20-22-36(2,33)34/h8-17,23H,3-7,18-22,24H2,1-2H3.
What are the key properties of 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline?
6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 505.72 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-butylphenyl)phenyl]propoxy]-2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59158831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).