2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde

C23H25BF3NO5 — CID 170983444

IUPAC2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(B4OC(C)(C)C(C)(C)O4)cccc32)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C23H25BF3NO5/c1-21(2)22(3,4)33-24(32-21)17-8-6-7-15-14(17)9-10-18(15)31-20-16(23(25,26)27)11-13(12-29)19(28-20)30-5/h6-8,11-12,18H,9-10H2,1-5H3/t18-/m0/s1
InChIKeyJLCLVBUWNXPISM-SFHVURJKSA-N
MW463.26 g/mol
LogP4.29
Rot. Bonds5

About 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde

2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 170983444) has the molecular formula C23H25BF3NO5 and a molecular weight of 463.26 g/mol. Its IUPAC name is 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID170983444
Molecular FormulaC23H25BF3NO5
Molecular Weight463.26 g/mol
Exact Mass463.18
IUPAC Name2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(B4OC(C)(C)C(C)(C)O4)cccc32)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C23H25BF3NO5/c1-21(2)22(3,4)33-24(32-21)17-8-6-7-15-14(17)9-10-18(15)31-20-16(23(25,26)27)11-13(12-29)19(28-20)30-5/h6-8,11-12,18H,9-10H2,1-5H3/t18-/m0/s1
InChIKeyJLCLVBUWNXPISM-SFHVURJKSA-N
XLogP4.29
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde (CID 170983444) is 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde is COc1nc(O[C@H]2CCc3c(B4OC(C)(C)C(C)(C)O4)cccc32)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is JLCLVBUWNXPISM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25BF3NO5/c1-21(2)22(3,4)33-24(32-21)17-8-6-7-15-14(17)9-10-18(15)31-20-16(23(25,26)27)11-13(12-29)19(28-20)30-5/h6-8,11-12,18H,9-10H2,1-5H3/t18-/m0/s1.
What are the key properties of 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde?
2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 463.26 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-5-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 170983444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).