4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol

C23H26BNO3 — CID 135569220

IUPAC4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1)c1ccccn1
InChIInChI=1S/C23H26BNO3/c1-3-17(2)21-13-14-24(27)28-23(21)12-9-19(22-6-4-5-15-25-22)16-18-7-10-20(26)11-8-18/h4-8,10-11,13,15-16,23,26-27H,2-3,9,12,14H2,1H3/b19-16-
InChIKeyRWIKCGGUSZFRMH-MNDPQUGUSA-N
MW375.28 g/mol
LogP4.88
Rot. Bonds7

About 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol

4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol (PubChem CID 135569220) has the molecular formula C23H26BNO3 and a molecular weight of 375.28 g/mol. Its IUPAC name is 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
PubChem CID135569220
Molecular FormulaC23H26BNO3
Molecular Weight375.28 g/mol
Exact Mass375.20
IUPAC Name4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1)c1ccccn1
InChIInChI=1S/C23H26BNO3/c1-3-17(2)21-13-14-24(27)28-23(21)12-9-19(22-6-4-5-15-25-22)16-18-7-10-20(26)11-8-18/h4-8,10-11,13,15-16,23,26-27H,2-3,9,12,14H2,1H3/b19-16-
InChIKeyRWIKCGGUSZFRMH-MNDPQUGUSA-N
XLogP4.88
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.88
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 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol?
The IUPAC name of 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol (CID 135569220) is 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol is C=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1)c1ccccn1.
What is the InChIKey of 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol?
The InChIKey is RWIKCGGUSZFRMH-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H26BNO3/c1-3-17(2)21-13-14-24(27)28-23(21)12-9-19(22-6-4-5-15-25-22)16-18-7-10-20(26)11-8-18/h4-8,10-11,13,15-16,23,26-27H,2-3,9,12,14H2,1H3/b19-16-.
What are the key properties of 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol?
4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol has a molecular weight of 375.28 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol is sourced from PubChem (CID 135569220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).