6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline

C25H30ClNO2 — CID 22158274

IUPAC6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline
SMILESCCCCOc1cc2c(cc1OCCCC)C(/C=C/c1ccc(Cl)cc1)=NCC2
InChIInChI=1S/C25H30ClNO2/c1-3-5-15-28-24-17-20-13-14-27-23(12-9-19-7-10-21(26)11-8-19)22(20)18-25(24)29-16-6-4-2/h7-12,17-18H,3-6,13-16H2,1-2H3/b12-9+
InChIKeyDCURXDUKEPYDHY-FMIVXFBMSA-N
MW411.97 g/mol
LogP6.76
Rot. Bonds10

About 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline

6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline (PubChem CID 22158274) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline
PubChem CID22158274
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC Name6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline
SMILESCCCCOc1cc2c(cc1OCCCC)C(/C=C/c1ccc(Cl)cc1)=NCC2
InChIInChI=1S/C25H30ClNO2/c1-3-5-15-28-24-17-20-13-14-27-23(12-9-19-7-10-21(26)11-8-19)22(20)18-25(24)29-16-6-4-2/h7-12,17-18H,3-6,13-16H2,1-2H3/b12-9+
InChIKeyDCURXDUKEPYDHY-FMIVXFBMSA-N
XLogP6.76
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline?
The IUPAC name of 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline (CID 22158274) is 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline is CCCCOc1cc2c(cc1OCCCC)C(/C=C/c1ccc(Cl)cc1)=NCC2.
What is the InChIKey of 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline?
The InChIKey is DCURXDUKEPYDHY-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H30ClNO2/c1-3-5-15-28-24-17-20-13-14-27-23(12-9-19-7-10-21(26)11-8-19)22(20)18-25(24)29-16-6-4-2/h7-12,17-18H,3-6,13-16H2,1-2H3/b12-9+.
What are the key properties of 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline?
6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline has a molecular weight of 411.97 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 22158274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).