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

C32H30BNO4 — CID 135555724

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

4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol (PubChem CID 135555724) has the molecular formula C32H30BNO4 and a molecular weight of 503.41 g/mol. Its IUPAC name is 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol.

Molecular Properties

• Compound Name: 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
• PubChem CID: 135555724
• Molecular Formula: C32H30BNO4
• Molecular Weight: 503.41 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
• SMILES: C=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c2ccccc12)c1ccccn1
• InChI: InChI=1S/C32H30BNO4/c1-23(22-37-26-9-3-2-4-10-26)27-18-19-33(36)38-32(27)17-15-25(30-13-7-8-20-34-30)21-24-14-16-31(35)29-12-6-5-11-28(24)29/h2-14,16,18,20-21,32,35-36H,1,15,17,19,22H2/b25-21-
• InChIKey: VOMJGEURIHRVNA-DAFNUICNSA-N
• XLogP: 6.70
• TPSA: 71.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.41
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-pyridin-2-ylbut-1-enyl]naphthalen-1-ol?

The IUPAC name of 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol (CID 135555724) is 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol.

What is the SMILES notation for 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol?

The canonical SMILES for 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol is C=C(COc1ccccc1)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c2ccccc12)c1ccccn1.

What is the InChIKey of 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol?

The InChIKey is VOMJGEURIHRVNA-DAFNUICNSA-N. The full InChI is InChI=1S/C32H30BNO4/c1-23(22-37-26-9-3-2-4-10-26)27-18-19-33(36)38-32(27)17-15-25(30-13-7-8-20-34-30)21-24-14-16-31(35)29-12-6-5-11-28(24)29/h2-14,16,18,20-21,32,35-36H,1,15,17,19,22H2/b25-21-.

What are the key properties of 4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol?

4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol has a molecular weight of 503.41 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-pyridin-2-ylbut-1-enyl]naphthalen-1-ol is sourced from PubChem (CID 135555724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).