(4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane

C21H25BO4 — CID 156900450

IUPAC(4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
SMILESCOc1ccc(-c2cccc([C@@H]3COB(O)C3)c2)cc1OC1CCCC1
InChIInChI=1S/C21H25BO4/c1-24-20-10-9-17(12-21(20)26-19-7-2-3-8-19)15-5-4-6-16(11-15)18-13-22(23)25-14-18/h4-6,9-12,18-19,23H,2-3,7-8,13-14H2,1H3/t18-/m0/s1
InChIKeyMMFSZTSULUZFPW-SFHVURJKSA-N
MW352.24 g/mol
LogP4.28
Rot. Bonds5

About (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane

(4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane (PubChem CID 156900450) has the molecular formula C21H25BO4 and a molecular weight of 352.24 g/mol. Its IUPAC name is (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane.

Molecular Properties

Compound Name(4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
PubChem CID156900450
Molecular FormulaC21H25BO4
Molecular Weight352.24 g/mol
Exact Mass352.18
IUPAC Name(4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane
SMILESCOc1ccc(-c2cccc([C@@H]3COB(O)C3)c2)cc1OC1CCCC1
InChIInChI=1S/C21H25BO4/c1-24-20-10-9-17(12-21(20)26-19-7-2-3-8-19)15-5-4-6-16(11-15)18-13-22(23)25-14-18/h4-6,9-12,18-19,23H,2-3,7-8,13-14H2,1H3/t18-/m0/s1
InChIKeyMMFSZTSULUZFPW-SFHVURJKSA-N
XLogP4.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane?
The IUPAC name of (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane (CID 156900450) is (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane.
What is the SMILES notation for (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane?
The canonical SMILES for (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane is COc1ccc(-c2cccc([C@@H]3COB(O)C3)c2)cc1OC1CCCC1.
What is the InChIKey of (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane?
The InChIKey is MMFSZTSULUZFPW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25BO4/c1-24-20-10-9-17(12-21(20)26-19-7-2-3-8-19)15-5-4-6-16(11-15)18-13-22(23)25-14-18/h4-6,9-12,18-19,23H,2-3,7-8,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane?
(4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane has a molecular weight of 352.24 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-2-hydroxyoxaborolane is sourced from PubChem (CID 156900450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).