2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H27BO3 — CID 172645567

IUPAC2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(C3CC3)ccc2C2CCCO2)OC1(C)C
InChIInChI=1S/C19H27BO3/c1-18(2)19(3,4)23-20(22-18)16-12-14(13-7-8-13)9-10-15(16)17-6-5-11-21-17/h9-10,12-13,17H,5-8,11H2,1-4H3
InChIKeyMJQZQUKBEHRFGY-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.71
Rot. Bonds3

About 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 172645567) has the molecular formula C19H27BO3 and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID172645567
Molecular FormulaC19H27BO3
Molecular Weight314.23 g/mol
Exact Mass314.21
IUPAC Name2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(C3CC3)ccc2C2CCCO2)OC1(C)C
InChIInChI=1S/C19H27BO3/c1-18(2)19(3,4)23-20(22-18)16-12-14(13-7-8-13)9-10-15(16)17-6-5-11-21-17/h9-10,12-13,17H,5-8,11H2,1-4H3
InChIKeyMJQZQUKBEHRFGY-UHFFFAOYSA-N
XLogP3.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclopropyl-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521522
1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 164662507
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
2-[2-[(2R)-1,4-dioxan-2-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129322956
2-[2-(1,4-dioxan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121207226
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-[4-(3,3-difluorocyclobutyl)-2-(4,4-difluorocyclohexyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169249656
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 164873222
2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 172645567) is 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(C3CC3)ccc2C2CCCO2)OC1(C)C.
What is the InChIKey of 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MJQZQUKBEHRFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO3/c1-18(2)19(3,4)23-20(22-18)16-12-14(13-7-8-13)9-10-15(16)17-6-5-11-21-17/h9-10,12-13,17H,5-8,11H2,1-4H3.
What are the key properties of 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 314.23 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 172645567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).