6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one

C109H118F4N4O12 — CID 159122786

IUPAC6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1cc(-c2c(/C=C/C3CC(O)CC(=O)O3)c(C3CC3)nc3ccccc23)ccc1F.CC(C)c1cc(-c2c(/C=C/C3CC(O)CC(=O)O3)n(C(C)C)c3ccccc23)ccc1F.CC(C)c1ccc2c(-c3ccc(F)cc3)c(/C=C/C3CC(O)CC(=O)O3)n(C(C)C)c2c1.CC(C)c1ccc2c(c1)c(-c1ccc(F)cc1)c(/C=C/C1CC(O)CC(=O)O1)n2C(C)C
InChIInChI=1S/C28H28FNO3.3C27H30FNO3/c1-16(2)23-13-18(9-12-24(23)29)27-21-5-3-4-6-25(21)30-28(17-7-8-17)22(27)11-10-20-14-19(31)15-26(32)33-20;1-16(2)19-7-11-24-23(13-19)27(18-5-8-20(28)9-6-18)25(29(24)17(3)4)12-10-22-14-21(30)15-26(31)32-22;1-16(2)19-7-11-23-25(13-19)29(17(3)4)24(27(23)18-5-8-20(28)9-6-18)12-10-22-14-21(30)15-26(31)32-22;1-16(2)22-13-18(9-11-23(22)28)27-21-7-5-6-8-24(21)29(17(3)4)25(27)12-10-20-14-19(30)15-26(31)32-20/h3-6,9-13,16-17,19-20,31H,7-8,14-15H2,1-2H3;2*5-13,16-17,21-22,30H,14-15H2,1-4H3;5-13,16-17,19-20,30H,14-15H2,1-4H3/b11-10+;3*12-10+
InChIKeyKFXFHIOPALNPLT-SXPPZFEJSA-N
MW1752.15 g/mol
LogP24.82
Rot. Bonds20

About 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 159122786) has the molecular formula C109H118F4N4O12 and a molecular weight of 1752.15 g/mol. Its IUPAC name is 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID159122786
Molecular FormulaC109H118F4N4O12
Molecular Weight1752.15 g/mol
Exact Mass1750.87
IUPAC Name6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1cc(-c2c(/C=C/C3CC(O)CC(=O)O3)c(C3CC3)nc3ccccc23)ccc1F.CC(C)c1cc(-c2c(/C=C/C3CC(O)CC(=O)O3)n(C(C)C)c3ccccc23)ccc1F.CC(C)c1ccc2c(-c3ccc(F)cc3)c(/C=C/C3CC(O)CC(=O)O3)n(C(C)C)c2c1.CC(C)c1ccc2c(c1)c(-c1ccc(F)cc1)c(/C=C/C1CC(O)CC(=O)O1)n2C(C)C
InChIInChI=1S/C28H28FNO3.3C27H30FNO3/c1-16(2)23-13-18(9-12-24(23)29)27-21-5-3-4-6-25(21)30-28(17-7-8-17)22(27)11-10-20-14-19(31)15-26(32)33-20;1-16(2)19-7-11-24-23(13-19)27(18-5-8-20(28)9-6-18)25(29(24)17(3)4)12-10-22-14-21(30)15-26(31)32-22;1-16(2)19-7-11-23-25(13-19)29(17(3)4)24(27(23)18-5-8-20(28)9-6-18)12-10-22-14-21(30)15-26(31)32-22;1-16(2)22-13-18(9-11-23(22)28)27-21-7-5-6-8-24(21)29(17(3)4)25(27)12-10-20-14-19(30)15-26(31)32-20/h3-6,9-13,16-17,19-20,31H,7-8,14-15H2,1-2H3;2*5-13,16-17,21-22,30H,14-15H2,1-4H3;5-13,16-17,19-20,30H,14-15H2,1-4H3/b11-10+;3*12-10+
InChIKeyKFXFHIOPALNPLT-SXPPZFEJSA-N
XLogP24.82
TPSA213.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001752.15
LogP ≤ 524.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one (CID 159122786) is 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1cc(-c2c(/C=C/C3CC(O)CC(=O)O3)c(C3CC3)nc3ccccc23)ccc1F.CC(C)c1cc(-c2c(/C=C/C3CC(O)CC(=O)O3)n(C(C)C)c3ccccc23)ccc1F.CC(C)c1ccc2c(-c3ccc(F)cc3)c(/C=C/C3CC(O)CC(=O)O3)n(C(C)C)c2c1.CC(C)c1ccc2c(c1)c(-c1ccc(F)cc1)c(/C=C/C1CC(O)CC(=O)O1)n2C(C)C.
What is the InChIKey of 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is KFXFHIOPALNPLT-SXPPZFEJSA-N. The full InChI is InChI=1S/C28H28FNO3.3C27H30FNO3/c1-16(2)23-13-18(9-12-24(23)29)27-21-5-3-4-6-25(21)30-28(17-7-8-17)22(27)11-10-20-14-19(31)15-26(32)33-20;1-16(2)19-7-11-24-23(13-19)27(18-5-8-20(28)9-6-18)25(29(24)17(3)4)12-10-22-14-21(30)15-26(31)32-22;1-16(2)19-7-11-23-25(13-19)29(17(3)4)24(27(23)18-5-8-20(28)9-6-18)12-10-22-14-21(30)15-26(31)32-22;1-16(2)22-13-18(9-11-23(22)28)27-21-7-5-6-8-24(21)29(17(3)4)25(27)12-10-20-14-19(30)15-26(31)32-20/h3-6,9-13,16-17,19-20,31H,7-8,14-15H2,1-2H3;2*5-13,16-17,21-22,30H,14-15H2,1-4H3;5-13,16-17,19-20,30H,14-15H2,1-4H3/b11-10+;3*12-10+.
What are the key properties of 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 1752.15 g/mol, XLogP of 24.82, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-3-propan-2-ylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,5-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluorophenyl)-1,6-di(propan-2-yl)indol-2-yl]ethenyl]-4-hydroxyoxan-2-one;6-[(E)-2-[3-(4-fluoro-3-propan-2-ylphenyl)-1-propan-2-ylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 159122786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).