4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol

C28H23ClN2O2S — CID 24875768

IUPAC4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol
SMILESOC1(c2cccc(Sc3ccc4c(-c5ccccc5)cc5nc(Cl)cn5c4c3)c2)CCOCC1
InChIInChI=1S/C28H23ClN2O2S/c29-26-18-31-25-16-22(34-21-8-4-7-20(15-21)28(32)11-13-33-14-12-28)9-10-23(25)24(17-27(31)30-26)19-5-2-1-3-6-19/h1-10,15-18,32H,11-14H2
InChIKeyQKMKJAGTHOOHHT-UHFFFAOYSA-N
MW487.02 g/mol
LogP6.96
Rot. Bonds4

About 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol

4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol (PubChem CID 24875768) has the molecular formula C28H23ClN2O2S and a molecular weight of 487.02 g/mol. Its IUPAC name is 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol.

Molecular Properties

Compound Name4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol
PubChem CID24875768
Molecular FormulaC28H23ClN2O2S
Molecular Weight487.02 g/mol
Exact Mass486.12
IUPAC Name4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol
SMILESOC1(c2cccc(Sc3ccc4c(-c5ccccc5)cc5nc(Cl)cn5c4c3)c2)CCOCC1
InChIInChI=1S/C28H23ClN2O2S/c29-26-18-31-25-16-22(34-21-8-4-7-20(15-21)28(32)11-13-33-14-12-28)9-10-23(25)24(17-27(31)30-26)19-5-2-1-3-6-19/h1-10,15-18,32H,11-14H2
InChIKeyQKMKJAGTHOOHHT-UHFFFAOYSA-N
XLogP6.96
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol?
The IUPAC name of 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol (CID 24875768) is 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol.
What is the SMILES notation for 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol?
The canonical SMILES for 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol is OC1(c2cccc(Sc3ccc4c(-c5ccccc5)cc5nc(Cl)cn5c4c3)c2)CCOCC1.
What is the InChIKey of 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol?
The InChIKey is QKMKJAGTHOOHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O2S/c29-26-18-31-25-16-22(34-21-8-4-7-20(15-21)28(32)11-13-33-14-12-28)9-10-23(25)24(17-27(31)30-26)19-5-2-1-3-6-19/h1-10,15-18,32H,11-14H2.
What are the key properties of 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol?
4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol has a molecular weight of 487.02 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-5-phenylimidazo[1,2-a]quinolin-8-yl)sulfanylphenyl]oxan-4-ol is sourced from PubChem (CID 24875768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).