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

C23H17Cl2NO — CID 22158251

IUPAC6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline
SMILESClc1ccc(/C=C/C2=NCCc3cc(Oc4ccc(Cl)cc4)ccc32)cc1
InChIInChI=1S/C23H17Cl2NO/c24-18-4-1-16(2-5-18)3-12-23-22-11-10-21(15-17(22)13-14-26-23)27-20-8-6-19(25)7-9-20/h1-12,15H,13-14H2/b12-3+
InChIKeyYRAPTRVHORPUFW-KGVSQERTSA-N
MW394.30 g/mol
LogP6.84
Rot. Bonds4

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

6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline (PubChem CID 22158251) has the molecular formula C23H17Cl2NO and a molecular weight of 394.30 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline
PubChem CID22158251
Molecular FormulaC23H17Cl2NO
Molecular Weight394.30 g/mol
Exact Mass393.07
IUPAC Name6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline
SMILESClc1ccc(/C=C/C2=NCCc3cc(Oc4ccc(Cl)cc4)ccc32)cc1
InChIInChI=1S/C23H17Cl2NO/c24-18-4-1-16(2-5-18)3-12-23-22-11-10-21(15-17(22)13-14-26-23)27-20-8-6-19(25)7-9-20/h1-12,15H,13-14H2/b12-3+
InChIKeyYRAPTRVHORPUFW-KGVSQERTSA-N
XLogP6.84
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline?
The IUPAC name of 6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline (CID 22158251) is 6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline is Clc1ccc(/C=C/C2=NCCc3cc(Oc4ccc(Cl)cc4)ccc32)cc1.
What is the InChIKey of 6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline?
The InChIKey is YRAPTRVHORPUFW-KGVSQERTSA-N. The full InChI is InChI=1S/C23H17Cl2NO/c24-18-4-1-16(2-5-18)3-12-23-22-11-10-21(15-17(22)13-14-26-23)27-20-8-6-19(25)7-9-20/h1-12,15H,13-14H2/b12-3+.
What are the key properties of 6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline?
6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline has a molecular weight of 394.30 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-1-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 22158251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).