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

C27H28BNO3 — CID 135754741

IUPAC4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c2ccccc12)c1ccccn1
InChIInChI=1S/C27H28BNO3/c1-3-19(2)22-15-16-28(31)32-27(22)14-12-21(25-10-6-7-17-29-25)18-20-11-13-26(30)24-9-5-4-8-23(20)24/h4-11,13,15,17-18,27,30-31H,2-3,12,14,16H2,1H3/b21-18-
InChIKeyFBILWYWAGFFHHH-UZYVYHOESA-N
MW425.34 g/mol
LogP6.03
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]naphthalen-1-ol

4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol (PubChem CID 135754741) has the molecular formula C27H28BNO3 and a molecular weight of 425.34 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]naphthalen-1-ol.

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]naphthalen-1-ol
PubChem CID135754741
Molecular FormulaC27H28BNO3
Molecular Weight425.34 g/mol
Exact Mass425.22
IUPAC Name4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c2ccccc12)c1ccccn1
InChIInChI=1S/C27H28BNO3/c1-3-19(2)22-15-16-28(31)32-27(22)14-12-21(25-10-6-7-17-29-25)18-20-11-13-26(30)24-9-5-4-8-23(20)24/h4-11,13,15,17-18,27,30-31H,2-3,12,14,16H2,1H3/b21-18-
InChIKeyFBILWYWAGFFHHH-UZYVYHOESA-N
XLogP6.03
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.34
LogP ≤ 56.03
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]naphthalen-1-ol?
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]naphthalen-1-ol (CID 135754741) is 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol.
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]naphthalen-1-ol?
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]naphthalen-1-ol is C=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c2ccccc12)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]naphthalen-1-ol?
The InChIKey is FBILWYWAGFFHHH-UZYVYHOESA-N. The full InChI is InChI=1S/C27H28BNO3/c1-3-19(2)22-15-16-28(31)32-27(22)14-12-21(25-10-6-7-17-29-25)18-20-11-13-26(30)24-9-5-4-8-23(20)24/h4-11,13,15,17-18,27,30-31H,2-3,12,14,16H2,1H3/b21-18-.
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]naphthalen-1-ol?
4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol has a molecular weight of 425.34 g/mol, XLogP of 6.03, 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]naphthalen-1-ol is sourced from PubChem (CID 135754741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).