[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate

C87H85B2F3N2O16 — CID 163435312

IUPAC[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CCC(=O)Cc3ccccn3)c3cc(F)ccc32)cc1OC.COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3cccnc3)c3cc(F)ccc32)cc(OC)c1B(O)O.COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3ccco3)c3cc(F)ccc32)cc(OC)c1B(O)O
InChIInChI=1S/C32H32FNO5.C28H27BFNO5.C27H26BFO6/c1-5-8-31(36)39-32-29(37-3)16-21(17-30(32)38-4)15-27-20(2)25(28-18-22(33)10-12-26(27)28)13-11-24(35)19-23-9-6-7-14-34-23;1-17-22(9-7-21(32)11-18-5-4-10-31-16-18)25-15-20(30)6-8-23(25)24(17)12-19-13-26(35-2)28(29(33)34)27(14-19)36-3;1-16-21(9-7-19(30)15-20-5-4-10-35-20)24-14-18(29)6-8-22(24)23(16)11-17-12-25(33-2)27(28(31)32)26(13-17)34-3/h6-7,9-10,12,14-18H,5,8,11,13,19H2,1-4H3;4-6,8,10,12-16,33-34H,7,9,11H2,1-3H3;4-6,8,10-14,31-32H,7,9,15H2,1-3H3/b27-15-;24-12-;23-11-
InChIKeyATZOLFKLBHQXBB-MEATXTDYSA-N
MW1493.25 g/mol
LogP14.74
Rot. Bonds29

About [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate

[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate (PubChem CID 163435312) has the molecular formula C87H85B2F3N2O16 and a molecular weight of 1493.25 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate.

Molecular Properties

Compound Name[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
PubChem CID163435312
Molecular FormulaC87H85B2F3N2O16
Molecular Weight1493.25 g/mol
Exact Mass1492.60
IUPAC Name[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CCC(=O)Cc3ccccn3)c3cc(F)ccc32)cc1OC.COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3cccnc3)c3cc(F)ccc32)cc(OC)c1B(O)O.COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3ccco3)c3cc(F)ccc32)cc(OC)c1B(O)O
InChIInChI=1S/C32H32FNO5.C28H27BFNO5.C27H26BFO6/c1-5-8-31(36)39-32-29(37-3)16-21(17-30(32)38-4)15-27-20(2)25(28-18-22(33)10-12-26(27)28)13-11-24(35)19-23-9-6-7-14-34-23;1-17-22(9-7-21(32)11-18-5-4-10-31-16-18)25-15-20(30)6-8-23(25)24(17)12-19-13-26(35-2)28(29(33)34)27(14-19)36-3;1-16-21(9-7-19(30)15-20-5-4-10-35-20)24-14-18(29)6-8-22(24)23(16)11-17-12-25(33-2)27(28(31)32)26(13-17)34-3/h6-7,9-10,12,14-18H,5,8,11,13,19H2,1-4H3;4-6,8,10,12-16,33-34H,7,9,11H2,1-3H3;4-6,8,10-14,31-32H,7,9,15H2,1-3H3/b27-15-;24-12-;23-11-
InChIKeyATZOLFKLBHQXBB-MEATXTDYSA-N
XLogP14.74
TPSA252.73 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.25
LogP ≤ 514.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate with MolForge

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Related Compounds

[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
CID 163435315
[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
CID 163546586
[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid
CID 163852326
4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one
CID 163534227
2-(dimethylamino)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate;2-(dimethylamino)ethyl 2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetate;2-(dimethylamino)ethyl 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]propanoate;2-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]ethylboronic acid
CID 160703076
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121424101
[4-[(Z)-[5-fluoro-3-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] benzoate
CID 121423209
2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 150166514
[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid
CID 151835217
[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
CID 175054234
(4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate
CID 121422987
[4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 158144302

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?
The IUPAC name of [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate (CID 163435312) is [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate.
What is the SMILES notation for [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?
The canonical SMILES for [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate is CCCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CCC(=O)Cc3ccccn3)c3cc(F)ccc32)cc1OC.COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3cccnc3)c3cc(F)ccc32)cc(OC)c1B(O)O.COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3ccco3)c3cc(F)ccc32)cc(OC)c1B(O)O.
What is the InChIKey of [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?
The InChIKey is ATZOLFKLBHQXBB-MEATXTDYSA-N. The full InChI is InChI=1S/C32H32FNO5.C28H27BFNO5.C27H26BFO6/c1-5-8-31(36)39-32-29(37-3)16-21(17-30(32)38-4)15-27-20(2)25(28-18-22(33)10-12-26(27)28)13-11-24(35)19-23-9-6-7-14-34-23;1-17-22(9-7-21(32)11-18-5-4-10-31-16-18)25-15-20(30)6-8-23(25)24(17)12-19-13-26(35-2)28(29(33)34)27(14-19)36-3;1-16-21(9-7-19(30)15-20-5-4-10-35-20)24-14-18(29)6-8-22(24)23(16)11-17-12-25(33-2)27(28(31)32)26(13-17)34-3/h6-7,9-10,12,14-18H,5,8,11,13,19H2,1-4H3;4-6,8,10,12-16,33-34H,7,9,11H2,1-3H3;4-6,8,10-14,31-32H,7,9,15H2,1-3H3/b27-15-;24-12-;23-11-.
What are the key properties of [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?
[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate has a molecular weight of 1493.25 g/mol, XLogP of 14.74, 29 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-3-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate is sourced from PubChem (CID 163435312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).