(4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one

C28H21F2NO5 — CID 25007794

IUPAC(4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2cnc3c(F)c(Oc4ccccc4)c(F)cc3c2Oc2ccccc2)O1
InChIInChI=1S/C28H21F2NO5/c29-23-15-22-26(25(30)28(23)36-20-9-5-2-6-10-20)31-16-17(27(22)35-19-7-3-1-4-8-19)11-12-21-13-18(32)14-24(33)34-21/h1-12,15-16,18,21,32H,13-14H2/b12-11+/t18-,21-/m1/s1
InChIKeyYCEFWNGJJVBZIW-MBQNMEIASA-N
MW489.47 g/mol
LogP6.18
Rot. Bonds6

About (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one (PubChem CID 25007794) has the molecular formula C28H21F2NO5 and a molecular weight of 489.47 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one
PubChem CID25007794
Molecular FormulaC28H21F2NO5
Molecular Weight489.47 g/mol
Exact Mass489.14
IUPAC Name(4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/c2cnc3c(F)c(Oc4ccccc4)c(F)cc3c2Oc2ccccc2)O1
InChIInChI=1S/C28H21F2NO5/c29-23-15-22-26(25(30)28(23)36-20-9-5-2-6-10-20)31-16-17(27(22)35-19-7-3-1-4-8-19)11-12-21-13-18(32)14-24(33)34-21/h1-12,15-16,18,21,32H,13-14H2/b12-11+/t18-,21-/m1/s1
InChIKeyYCEFWNGJJVBZIW-MBQNMEIASA-N
XLogP6.18
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one (CID 25007794) is (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3c(F)c(Oc4ccccc4)c(F)cc3c2Oc2ccccc2)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is YCEFWNGJJVBZIW-MBQNMEIASA-N. The full InChI is InChI=1S/C28H21F2NO5/c29-23-15-22-26(25(30)28(23)36-20-9-5-2-6-10-20)31-16-17(27(22)35-19-7-3-1-4-8-19)11-12-21-13-18(32)14-24(33)34-21/h1-12,15-16,18,21,32H,13-14H2/b12-11+/t18-,21-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 489.47 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-(6,8-difluoro-4,7-diphenoxyquinolin-3-yl)ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 25007794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).