1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol

C27H21Cl2N3O — CID 90669688

IUPAC1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol
SMILESOC(CN1C=CN(c2ccccc2)C=C1)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C27H21Cl2N3O/c28-20-8-6-19(7-9-20)25-17-24(23-11-10-21(29)16-26(23)30-25)27(33)18-31-12-14-32(15-13-31)22-4-2-1-3-5-22/h1-17,27,33H,18H2
InChIKeyBZKXUPOOVNDKFC-UHFFFAOYSA-N
MW474.39 g/mol
LogP7.01
Rot. Bonds5

About 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol

1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol (PubChem CID 90669688) has the molecular formula C27H21Cl2N3O and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol.

Molecular Properties

Compound Name1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol
PubChem CID90669688
Molecular FormulaC27H21Cl2N3O
Molecular Weight474.39 g/mol
Exact Mass473.11
IUPAC Name1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol
SMILESOC(CN1C=CN(c2ccccc2)C=C1)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C27H21Cl2N3O/c28-20-8-6-19(7-9-20)25-17-24(23-11-10-21(29)16-26(23)30-25)27(33)18-31-12-14-32(15-13-31)22-4-2-1-3-5-22/h1-17,27,33H,18H2
InChIKeyBZKXUPOOVNDKFC-UHFFFAOYSA-N
XLogP7.01
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol?
The IUPAC name of 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol (CID 90669688) is 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol.
What is the SMILES notation for 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol?
The canonical SMILES for 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol is OC(CN1C=CN(c2ccccc2)C=C1)c1cc(-c2ccc(Cl)cc2)nc2cc(Cl)ccc12.
What is the InChIKey of 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol?
The InChIKey is BZKXUPOOVNDKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O/c28-20-8-6-19(7-9-20)25-17-24(23-11-10-21(29)16-26(23)30-25)27(33)18-31-12-14-32(15-13-31)22-4-2-1-3-5-22/h1-17,27,33H,18H2.
What are the key properties of 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol?
1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol has a molecular weight of 474.39 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2-(4-chlorophenyl)quinolin-4-yl]-2-(4-phenylpyrazin-1-yl)ethanol is sourced from PubChem (CID 90669688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).