(4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol

C21H19BF3NO5 — CID 123874791

IUPAC(4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCN1C=C(O)OB(c2ccc(OC3CCc4c3cccc4C(F)(F)F)cc2)O/C(O)=C\1
InChIInChI=1S/C21H19BF3NO5/c1-26-11-19(27)30-22(31-20(28)12-26)13-5-7-14(8-6-13)29-18-10-9-15-16(18)3-2-4-17(15)21(23,24)25/h2-8,11-12,18,27-28H,9-10H2,1H3/b19-11-,20-12?
InChIKeyYMMQCYJQJQMXSL-HBVRNIDHSA-N
MW433.19 g/mol
LogP4.16
Rot. Bonds3

About (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol

(4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol (PubChem CID 123874791) has the molecular formula C21H19BF3NO5 and a molecular weight of 433.19 g/mol. Its IUPAC name is (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol.

Molecular Properties

Compound Name(4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol
PubChem CID123874791
Molecular FormulaC21H19BF3NO5
Molecular Weight433.19 g/mol
Exact Mass433.13
IUPAC Name(4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol
SMILESCN1C=C(O)OB(c2ccc(OC3CCc4c3cccc4C(F)(F)F)cc2)O/C(O)=C\1
InChIInChI=1S/C21H19BF3NO5/c1-26-11-19(27)30-22(31-20(28)12-26)13-5-7-14(8-6-13)29-18-10-9-15-16(18)3-2-4-17(15)21(23,24)25/h2-8,11-12,18,27-28H,9-10H2,1H3/b19-11-,20-12?
InChIKeyYMMQCYJQJQMXSL-HBVRNIDHSA-N
XLogP4.16
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.19
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol with MolForge

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Related Compounds

(4Z)-2-[4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 123224029
(4Z,7Z)-2-[4-[[(1R)-4-[(3-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocine-4,8-diol
CID 123683553
6-methyl-2-[4-[[(1R)-4-phenoxy-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 70938335
methyl 2-[(3S)-6-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 129391607
2-[4-[[(1R)-4-[(6-methoxy-2-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 70938361
methyl 2-[4-methyl-6-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 71076156
2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77436824
methyl 2-[(3S)-6-[[(1R)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;(1S)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-inden-1-ol
CID 157183828
methyl 2-[4-[[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenoxy]acetate
CID 142745324
1-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-1,1-difluoro-2-methylpropan-2-ol
CID 77360299
4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-ol
CID 123729415
2-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1-oxo-1,2-thiazol-3-one
CID 159994968

Frequently Asked Questions

What is the IUPAC name of (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol?
The IUPAC name of (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol (CID 123874791) is (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol.
What is the SMILES notation for (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol?
The canonical SMILES for (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol is CN1C=C(O)OB(c2ccc(OC3CCc4c3cccc4C(F)(F)F)cc2)O/C(O)=C\1.
What is the InChIKey of (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol?
The InChIKey is YMMQCYJQJQMXSL-HBVRNIDHSA-N. The full InChI is InChI=1S/C21H19BF3NO5/c1-26-11-19(27)30-22(31-20(28)12-26)13-5-7-14(8-6-13)29-18-10-9-15-16(18)3-2-4-17(15)21(23,24)25/h2-8,11-12,18,27-28H,9-10H2,1H3/b19-11-,20-12?.
What are the key properties of (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol?
(4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol has a molecular weight of 433.19 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-methyl-2-[4-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,3,6,2-dioxazaborocine-4,8-diol is sourced from PubChem (CID 123874791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).