2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H22BClO3 — CID 155817777

IUPAC2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Cl)ccc2OCC2CC2)OC1(C)C
InChIInChI=1S/C16H22BClO3/c1-15(2)16(3,4)21-17(20-15)13-9-12(18)7-8-14(13)19-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
InChIKeyLTWQATSAKZJNJJ-UHFFFAOYSA-N
MW308.61 g/mol
LogP3.43
Rot. Bonds4

About 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155817777) has the molecular formula C16H22BClO3 and a molecular weight of 308.61 g/mol. Its IUPAC name is 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155817777
Molecular FormulaC16H22BClO3
Molecular Weight308.61 g/mol
Exact Mass308.14
IUPAC Name2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(Cl)ccc2OCC2CC2)OC1(C)C
InChIInChI=1S/C16H22BClO3/c1-15(2)16(3,4)21-17(20-15)13-9-12(18)7-8-14(13)19-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
InChIKeyLTWQATSAKZJNJJ-UHFFFAOYSA-N
XLogP3.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.61
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155817777) is 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(Cl)ccc2OCC2CC2)OC1(C)C.
What is the InChIKey of 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LTWQATSAKZJNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BClO3/c1-15(2)16(3,4)21-17(20-15)13-9-12(18)7-8-14(13)19-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 308.61 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155817777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).