1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline

C24H27Cl2NO2 — CID 22158163

IUPAC1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline
SMILESCCCOc1cc2c(cc1OCCC)C(/C=C/c1ccc(Cl)cc1Cl)=NC(C)C2
InChIInChI=1S/C24H27Cl2NO2/c1-4-10-28-23-13-18-12-16(3)27-22(20(18)15-24(23)29-11-5-2)9-7-17-6-8-19(25)14-21(17)26/h6-9,13-16H,4-5,10-12H2,1-3H3/b9-7+
InChIKeyLBVBSRCQFIPYSS-VQHVLOKHSA-N
MW432.39 g/mol
LogP7.02
Rot. Bonds8

About 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline

1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline (PubChem CID 22158163) has the molecular formula C24H27Cl2NO2 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline
PubChem CID22158163
Molecular FormulaC24H27Cl2NO2
Molecular Weight432.39 g/mol
Exact Mass431.14
IUPAC Name1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline
SMILESCCCOc1cc2c(cc1OCCC)C(/C=C/c1ccc(Cl)cc1Cl)=NC(C)C2
InChIInChI=1S/C24H27Cl2NO2/c1-4-10-28-23-13-18-12-16(3)27-22(20(18)15-24(23)29-11-5-2)9-7-17-6-8-19(25)14-21(17)26/h6-9,13-16H,4-5,10-12H2,1-3H3/b9-7+
InChIKeyLBVBSRCQFIPYSS-VQHVLOKHSA-N
XLogP7.02
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline (CID 22158163) is 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline is CCCOc1cc2c(cc1OCCC)C(/C=C/c1ccc(Cl)cc1Cl)=NC(C)C2.
What is the InChIKey of 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline?
The InChIKey is LBVBSRCQFIPYSS-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H27Cl2NO2/c1-4-10-28-23-13-18-12-16(3)27-22(20(18)15-24(23)29-11-5-2)9-7-17-6-8-19(25)14-21(17)26/h6-9,13-16H,4-5,10-12H2,1-3H3/b9-7+.
What are the key properties of 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline?
1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline has a molecular weight of 432.39 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 22158163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).