2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline

C27H20N2O — CID 44546588

IUPAC2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline
SMILESc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccncc2)c1
InChIInChI=1S/C27H20N2O/c1-4-8-27-22(5-1)9-12-23(29-27)19-30-24-13-10-20(11-14-24)25-6-2-3-7-26(25)21-15-17-28-18-16-21/h1-18H,19H2
InChIKeyBMZWSVOHQGIQQC-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.54
Rot. Bonds5

About 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline

2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline (PubChem CID 44546588) has the molecular formula C27H20N2O and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline
PubChem CID44546588
Molecular FormulaC27H20N2O
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline
SMILESc1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccncc2)c1
InChIInChI=1S/C27H20N2O/c1-4-8-27-22(5-1)9-12-23(29-27)19-30-24-13-10-20(11-14-24)25-6-2-3-7-26(25)21-15-17-28-18-16-21/h1-18H,19H2
InChIKeyBMZWSVOHQGIQQC-UHFFFAOYSA-N
XLogP6.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline (CID 44546588) is 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline is c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccncc2)c1.
What is the InChIKey of 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline?
The InChIKey is BMZWSVOHQGIQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O/c1-4-8-27-22(5-1)9-12-23(29-27)19-30-24-13-10-20(11-14-24)25-6-2-3-7-26(25)21-15-17-28-18-16-21/h1-18H,19H2.
What are the key properties of 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline?
2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline has a molecular weight of 388.47 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-pyridin-4-ylphenyl)phenoxy]methyl]quinoline is sourced from PubChem (CID 44546588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).