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

C28H29BO3 — CID 23945712

IUPAC4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]naphthalen-1-ol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c2ccccc12)c1ccccc1
InChIInChI=1S/C28H29BO3/c1-3-20(2)24-17-18-29(31)32-28(24)16-14-22(21-9-5-4-6-10-21)19-23-13-15-27(30)26-12-8-7-11-25(23)26/h4-13,15,17,19,28,30-31H,2-3,14,16,18H2,1H3/b22-19-
InChIKeyGEHAYQXTWLGSDV-QOCHGBHMSA-N
MW424.35 g/mol
LogP6.64
Rot. Bonds7

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

4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]naphthalen-1-ol (PubChem CID 23945712) has the molecular formula C28H29BO3 and a molecular weight of 424.35 g/mol. Its IUPAC name is 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-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-phenylbut-1-enyl]naphthalen-1-ol
PubChem CID23945712
Molecular FormulaC28H29BO3
Molecular Weight424.35 g/mol
Exact Mass424.22
IUPAC Name4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]naphthalen-1-ol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c2ccccc12)c1ccccc1
InChIInChI=1S/C28H29BO3/c1-3-20(2)24-17-18-29(31)32-28(24)16-14-22(21-9-5-4-6-10-21)19-23-13-15-27(30)26-12-8-7-11-25(23)26/h4-13,15,17,19,28,30-31H,2-3,14,16,18H2,1H3/b22-19-
InChIKeyGEHAYQXTWLGSDV-QOCHGBHMSA-N
XLogP6.64
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-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-phenylbut-1-enyl]naphthalen-1-ol (CID 23945712) is 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-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-phenylbut-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-phenylbut-1-enyl]naphthalen-1-ol is C=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c2ccccc12)c1ccccc1.
What is the InChIKey of 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]naphthalen-1-ol?
The InChIKey is GEHAYQXTWLGSDV-QOCHGBHMSA-N. The full InChI is InChI=1S/C28H29BO3/c1-3-20(2)24-17-18-29(31)32-28(24)16-14-22(21-9-5-4-6-10-21)19-23-13-15-27(30)26-12-8-7-11-25(23)26/h4-13,15,17,19,28,30-31H,2-3,14,16,18H2,1H3/b22-19-.
What are the key properties of 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]naphthalen-1-ol?
4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]naphthalen-1-ol has a molecular weight of 424.35 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-phenylbut-1-enyl]naphthalen-1-ol is sourced from PubChem (CID 23945712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).