4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol

C19H24BFO4 — CID 171113848

IUPAC4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol
SMILESCC1(C)OB(C(F)=C2CC3(CCC3)Oc3cccc(O)c32)OC1(C)C
InChIInChI=1S/C19H24BFO4/c1-17(2)18(3,4)25-20(24-17)16(21)12-11-19(9-6-10-19)23-14-8-5-7-13(22)15(12)14/h5,7-8,22H,6,9-11H2,1-4H3
InChIKeyUCMGGFOCCYSUQF-UHFFFAOYSA-N
MW346.21 g/mol
LogP4.41
Rot. Bonds1

About 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol

4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol (PubChem CID 171113848) has the molecular formula C19H24BFO4 and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol.

Molecular Properties

Compound Name4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol
PubChem CID171113848
Molecular FormulaC19H24BFO4
Molecular Weight346.21 g/mol
Exact Mass346.18
IUPAC Name4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol
SMILESCC1(C)OB(C(F)=C2CC3(CCC3)Oc3cccc(O)c32)OC1(C)C
InChIInChI=1S/C19H24BFO4/c1-17(2)18(3,4)25-20(24-17)16(21)12-11-19(9-6-10-19)23-14-8-5-7-13(22)15(12)14/h5,7-8,22H,6,9-11H2,1-4H3
InChIKeyUCMGGFOCCYSUQF-UHFFFAOYSA-N
XLogP4.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[fluoro(spiro[3H-chromene-2,1'-cyclopentane]-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114452
6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]
CID 171113481
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]
CID 171113490
7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2-methylspiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]
CID 171114077
5-hydroxy-7-propan-2-ylspiro[3H-chromene-2,1'-cyclobutane]-4-one
CID 58002934
5-hydroxyspiro[3H-chromene-2,3'-oxetane]-4-one
CID 71309762
2-[fluoro-(4-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114597
spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol
CID 115097986
6-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-2-one
CID 171113532
2-[fluoro-(6-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114607
3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indol-4-ol
CID 171110063
2-[fluoro-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114571

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol?
The IUPAC name of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol (CID 171113848) is 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol.
What is the SMILES notation for 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol?
The canonical SMILES for 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol is CC1(C)OB(C(F)=C2CC3(CCC3)Oc3cccc(O)c32)OC1(C)C.
What is the InChIKey of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol?
The InChIKey is UCMGGFOCCYSUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BFO4/c1-17(2)18(3,4)25-20(24-17)16(21)12-11-19(9-6-10-19)23-14-8-5-7-13(22)15(12)14/h5,7-8,22H,6,9-11H2,1-4H3.
What are the key properties of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol?
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol has a molecular weight of 346.21 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol is sourced from PubChem (CID 171113848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).