(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C26H26FNO4 — CID 14780602

IUPAC(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOc1ccc2nc(C(C)C)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H26FNO4/c1-15(2)26-21(10-8-20-12-18(29)13-24(30)32-20)25(16-4-6-17(27)7-5-16)22-14-19(31-3)9-11-23(22)28-26/h4-11,14-15,18,20,29H,12-13H2,1-3H3/b10-8+/t18-,20-/m1/s1
InChIKeyKCOGCSKFAXCWES-YLJGDWCDSA-N
MW435.50 g/mol
LogP5.25
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14780602) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14780602
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOc1ccc2nc(C(C)C)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H26FNO4/c1-15(2)26-21(10-8-20-12-18(29)13-24(30)32-20)25(16-4-6-17(27)7-5-16)22-14-19(31-3)9-11-23(22)28-26/h4-11,14-15,18,20,29H,12-13H2,1-3H3/b10-8+/t18-,20-/m1/s1
InChIKeyKCOGCSKFAXCWES-YLJGDWCDSA-N
XLogP5.25
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 14780602) is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is COc1ccc2nc(C(C)C)c(/C=C/[C@@H]3C[C@@H](O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is KCOGCSKFAXCWES-YLJGDWCDSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-15(2)26-21(10-8-20-12-18(29)13-24(30)32-20)25(16-4-6-17(27)7-5-16)22-14-19(31-3)9-11-23(22)28-26/h4-11,14-15,18,20,29H,12-13H2,1-3H3/b10-8+/t18-,20-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 435.50 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14780602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).