6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline

C20H23NO2 — CID 22158222

IUPAC6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline
SMILESCCCCOc1ccc2c(c1)CCN=C2/C=C/c1ccc(C)o1
InChIInChI=1S/C20H23NO2/c1-3-4-13-22-18-7-9-19-16(14-18)11-12-21-20(19)10-8-17-6-5-15(2)23-17/h5-10,14H,3-4,11-13H2,1-2H3/b10-8+
InChIKeyHUEQWUZNKJFJJH-CSKARUKUSA-N
MW309.41 g/mol
LogP4.83
Rot. Bonds6

About 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline

6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline (PubChem CID 22158222) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline
PubChem CID22158222
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline
SMILESCCCCOc1ccc2c(c1)CCN=C2/C=C/c1ccc(C)o1
InChIInChI=1S/C20H23NO2/c1-3-4-13-22-18-7-9-19-16(14-18)11-12-21-20(19)10-8-17-6-5-15(2)23-17/h5-10,14H,3-4,11-13H2,1-2H3/b10-8+
InChIKeyHUEQWUZNKJFJJH-CSKARUKUSA-N
XLogP4.83
TPSA34.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride
CID 22158294
6,7-dibutoxy-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline
CID 22158274
6-ethoxy-1-methyl-3,4-dihydroisoquinoline
CID 3029059
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
2-butoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377936
8-decoxy-3-heptoxy-5,6-dihydrobenzo[f]quinoline
CID 57286195
13-methyl-5-octoxy-14,17-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,11,13-hexaene
CID 19095395
5-butoxy-3H-1,2-benzodioxole
CID 88819864
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 71201469
1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
CID 21267234

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline?
The IUPAC name of 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline (CID 22158222) is 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline is CCCCOc1ccc2c(c1)CCN=C2/C=C/c1ccc(C)o1.
What is the InChIKey of 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline?
The InChIKey is HUEQWUZNKJFJJH-CSKARUKUSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-4-13-22-18-7-9-19-16(14-18)11-12-21-20(19)10-8-17-6-5-15(2)23-17/h5-10,14H,3-4,11-13H2,1-2H3/b10-8+.
What are the key properties of 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline?
6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline has a molecular weight of 309.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 22158222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).