2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol

C19H25BO4 — CID 23861973

IUPAC2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol
SMILESC=C(COC)C1=CCB(O)OC1CC/C(C)=C/c1ccccc1O
InChIInChI=1S/C19H25BO4/c1-14(12-16-6-4-5-7-18(16)21)8-9-19-17(15(2)13-23-3)10-11-20(22)24-19/h4-7,10,12,19,21-22H,2,8-9,11,13H2,1,3H3/b14-12+
InChIKeyCLKKRXFDVCKBDQ-WYMLVPIESA-N
MW328.22 g/mol
LogP3.58
Rot. Bonds7

About 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol

2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol (PubChem CID 23861973) has the molecular formula C19H25BO4 and a molecular weight of 328.22 g/mol. Its IUPAC name is 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol.

Molecular Properties

Compound Name2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol
PubChem CID23861973
Molecular FormulaC19H25BO4
Molecular Weight328.22 g/mol
Exact Mass328.18
IUPAC Name2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol
SMILESC=C(COC)C1=CCB(O)OC1CC/C(C)=C/c1ccccc1O
InChIInChI=1S/C19H25BO4/c1-14(12-16-6-4-5-7-18(16)21)8-9-19-17(15(2)13-23-3)10-11-20(22)24-19/h4-7,10,12,19,21-22H,2,8-9,11,13H2,1,3H3/b14-12+
InChIKeyCLKKRXFDVCKBDQ-WYMLVPIESA-N
XLogP3.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.58
H-Bond Donors ≤ 52
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 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol?
The IUPAC name of 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol (CID 23861973) is 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol.
What is the SMILES notation for 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol?
The canonical SMILES for 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol is C=C(COC)C1=CCB(O)OC1CC/C(C)=C/c1ccccc1O.
What is the InChIKey of 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol?
The InChIKey is CLKKRXFDVCKBDQ-WYMLVPIESA-N. The full InChI is InChI=1S/C19H25BO4/c1-14(12-16-6-4-5-7-18(16)21)8-9-19-17(15(2)13-23-3)10-11-20(22)24-19/h4-7,10,12,19,21-22H,2,8-9,11,13H2,1,3H3/b14-12+.
What are the key properties of 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol?
2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol has a molecular weight of 328.22 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol is sourced from PubChem (CID 23861973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).