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'}

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Related Compounds

6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline;hydrochloride
CID 22158294
6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline
CID 22158251
6-butoxy-7-methoxy-1-methyl-3,4-dihydroisoquinoline;hydrochloride
CID 54604976
6-butoxy-1-[(E)-2-(5-methylfuran-2-yl)ethenyl]-3,4-dihydroisoquinoline
CID 22158222
1-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dipropoxy-1,2,3,4-tetrahydroisoquinoline
CID 22158168
1-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-methyl-6,7-dipropoxy-3,4-dihydroisoquinoline
CID 22158163
1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride
CID 3052868
5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249
4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium
CID 139200395
[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-[4-[(E)-2-[dimethyl-[(E)-2-phenylethenyl]silyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]-dimethyl-[(E)-2-phenylethenyl]silane
CID 100999682
4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde
CID 2219732
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025

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).