methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate

C32H43BF3NO6 — CID 162612912

IUPACmethyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)c1c(C(F)(F)F)cc(B2NC(C)(C)C(C)(C)O2)c(OC)c1-c1ccc2c(c1)CCCOC2
InChIInChI=1S/C32H43BF3NO6/c1-29(2,3)42-18-22(28(38)40-9)26-23(32(34,35)36)16-24(33-37-30(4,5)31(6,7)43-33)27(39-8)25(26)20-12-13-21-17-41-14-10-11-19(21)15-20/h12-13,15-16,22,37H,10-11,14,17-18H2,1-9H3
InChIKeyVRUAIDBGAUKPFO-UHFFFAOYSA-N
MW605.50 g/mol
LogP5.79
Rot. Bonds7

About methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 162612912) has the molecular formula C32H43BF3NO6 and a molecular weight of 605.50 g/mol. Its IUPAC name is methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID162612912
Molecular FormulaC32H43BF3NO6
Molecular Weight605.50 g/mol
Exact Mass605.31
IUPAC Namemethyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)C(COC(C)(C)C)c1c(C(F)(F)F)cc(B2NC(C)(C)C(C)(C)O2)c(OC)c1-c1ccc2c(c1)CCCOC2
InChIInChI=1S/C32H43BF3NO6/c1-29(2,3)42-18-22(28(38)40-9)26-23(32(34,35)36)16-24(33-37-30(4,5)31(6,7)43-33)27(39-8)25(26)20-12-13-21-17-41-14-10-11-19(21)15-20/h12-13,15-16,22,37H,10-11,14,17-18H2,1-9H3
InChIKeyVRUAIDBGAUKPFO-UHFFFAOYSA-N
XLogP5.79
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.50
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 162612912) is methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)C(COC(C)(C)C)c1c(C(F)(F)F)cc(B2NC(C)(C)C(C)(C)O2)c(OC)c1-c1ccc2c(c1)CCCOC2.
What is the InChIKey of methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is VRUAIDBGAUKPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BF3NO6/c1-29(2,3)42-18-22(28(38)40-9)26-23(32(34,35)36)16-24(33-37-30(4,5)31(6,7)43-33)27(39-8)25(26)20-12-13-21-17-41-14-10-11-19(21)15-20/h12-13,15-16,22,37H,10-11,14,17-18H2,1-9H3.
What are the key properties of methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 605.50 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methoxy-2-(1,3,4,5-tetrahydro-2-benzoxepin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-oxazaborolidin-2-yl)-6-(trifluoromethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 162612912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).