4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane

C24H28BF3O3 — CID 132527798

IUPAC4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C[C@@]2(C)C[C@H](c3ccccc3)Oc3cc(C(F)(F)F)ccc32)OC1(C)C
InChIInChI=1S/C24H28BF3O3/c1-21(2)22(3,4)31-25(30-21)15-23(5)14-20(16-9-7-6-8-10-16)29-19-13-17(24(26,27)28)11-12-18(19)23/h6-13,20H,14-15H2,1-5H3/t20-,23-/m1/s1
InChIKeyNSOXNYNQRQHWOZ-NFBKMPQASA-N
MW432.29 g/mol
LogP6.58
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane (PubChem CID 132527798) has the molecular formula C24H28BF3O3 and a molecular weight of 432.29 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane
PubChem CID132527798
Molecular FormulaC24H28BF3O3
Molecular Weight432.29 g/mol
Exact Mass432.21
IUPAC Name4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C[C@@]2(C)C[C@H](c3ccccc3)Oc3cc(C(F)(F)F)ccc32)OC1(C)C
InChIInChI=1S/C24H28BF3O3/c1-21(2)22(3,4)31-25(30-21)15-23(5)14-20(16-9-7-6-8-10-16)29-19-13-17(24(26,27)28)11-12-18(19)23/h6-13,20H,14-15H2,1-5H3/t20-,23-/m1/s1
InChIKeyNSOXNYNQRQHWOZ-NFBKMPQASA-N
XLogP6.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.29
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane (CID 132527798) is 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane is CC1(C)OB(C[C@@]2(C)C[C@H](c3ccccc3)Oc3cc(C(F)(F)F)ccc32)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane?
The InChIKey is NSOXNYNQRQHWOZ-NFBKMPQASA-N. The full InChI is InChI=1S/C24H28BF3O3/c1-21(2)22(3,4)31-25(30-21)15-23(5)14-20(16-9-7-6-8-10-16)29-19-13-17(24(26,27)28)11-12-18(19)23/h6-13,20H,14-15H2,1-5H3/t20-,23-/m1/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane has a molecular weight of 432.29 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[[(2R,4S)-4-methyl-2-phenyl-7-(trifluoromethyl)-2,3-dihydrochromen-4-yl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 132527798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).