7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one

C15H19BO4 — CID 121004997

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
SMILESCC1(C)OB(c2ccc3c(c2)OCCC3=O)OC1(C)C
InChIInChI=1S/C15H19BO4/c1-14(2)15(3,4)20-16(19-14)10-5-6-11-12(17)7-8-18-13(11)9-10/h5-6,9H,7-8H2,1-4H3
InChIKeyLFQZVEVGKHUMFE-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.95
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one (PubChem CID 121004997) has the molecular formula C15H19BO4 and a molecular weight of 274.12 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
PubChem CID121004997
Molecular FormulaC15H19BO4
Molecular Weight274.12 g/mol
Exact Mass274.14
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
SMILESCC1(C)OB(c2ccc3c(c2)OCCC3=O)OC1(C)C
InChIInChI=1S/C15H19BO4/c1-14(2)15(3,4)20-16(19-14)10-5-6-11-12(17)7-8-18-13(11)9-10/h5-6,9H,7-8H2,1-4H3
InChIKeyLFQZVEVGKHUMFE-UHFFFAOYSA-N
XLogP1.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole
CID 144540920
7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
CID 170802061
4,4,5,5-tetramethyl-2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)-1,3,2-dioxaborolane
CID 71528395
2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167398504
2-(4,4-difluoro-2,3-dihydrochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162341356
7-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 127263931
7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
CID 170806948
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromene-4-carboxylate
CID 90299087
4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 166092819
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one
CID 151501634
2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
CID 176912771

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one (CID 121004997) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one is CC1(C)OB(c2ccc3c(c2)OCCC3=O)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one?
The InChIKey is LFQZVEVGKHUMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO4/c1-14(2)15(3,4)20-16(19-14)10-5-6-11-12(17)7-8-18-13(11)9-10/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one has a molecular weight of 274.12 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 121004997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).