4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol

C29H29BO4 — CID 23861969

IUPAC4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C29H29BO4/c1-22(21-33-27-10-6-3-7-11-27)28-18-19-30(32)34-29(28)17-14-25(24-8-4-2-5-9-24)20-23-12-15-26(31)16-13-23/h2-13,15-16,18,20,29,31-32H,1,14,17,19,21H2/b25-20-
InChIKeyQXAJDIGTRXXIHP-QQTULTPQSA-N
MW452.36 g/mol
LogP6.15
Rot. Bonds9

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

4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol (PubChem CID 23861969) has the molecular formula C29H29BO4 and a molecular weight of 452.36 g/mol. Its IUPAC name is 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol
PubChem CID23861969
Molecular FormulaC29H29BO4
Molecular Weight452.36 g/mol
Exact Mass452.22
IUPAC Name4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol
SMILESC=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C29H29BO4/c1-22(21-33-27-10-6-3-7-11-27)28-18-19-30(32)34-29(28)17-14-25(24-8-4-2-5-9-24)20-23-12-15-26(31)16-13-23/h2-13,15-16,18,20,29,31-32H,1,14,17,19,21H2/b25-20-
InChIKeyQXAJDIGTRXXIHP-QQTULTPQSA-N
XLogP6.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol (CID 23861969) is 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol is C=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol?
The InChIKey is QXAJDIGTRXXIHP-QQTULTPQSA-N. The full InChI is InChI=1S/C29H29BO4/c1-22(21-33-27-10-6-3-7-11-27)28-18-19-30(32)34-29(28)17-14-25(24-8-4-2-5-9-24)20-23-12-15-26(31)16-13-23/h2-13,15-16,18,20,29,31-32H,1,14,17,19,21H2/b25-20-.
What are the key properties of 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol?
4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol has a molecular weight of 452.36 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 23861969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).