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

C24H27BClNO3 — CID 135754738

IUPAC3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
SMILESC=C(CCC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1Cl)c1ccccn1
InChIInChI=1S/C24H27BClNO3/c1-3-6-17(2)21-12-13-25(29)30-24(21)11-9-19(23-7-4-5-14-27-23)15-18-8-10-20(28)16-22(18)26/h4-5,7-8,10,12,14-16,24,28-29H,2-3,6,9,11,13H2,1H3/b19-15-
InChIKeyDJKYACMYXGSAPA-CYVLTUHYSA-N
MW423.75 g/mol
LogP5.92
Rot. Bonds8

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

3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol (PubChem CID 135754738) has the molecular formula C24H27BClNO3 and a molecular weight of 423.75 g/mol. Its IUPAC name is 3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol.

Molecular Properties

Compound Name3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
PubChem CID135754738
Molecular FormulaC24H27BClNO3
Molecular Weight423.75 g/mol
Exact Mass423.18
IUPAC Name3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
SMILESC=C(CCC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1Cl)c1ccccn1
InChIInChI=1S/C24H27BClNO3/c1-3-6-17(2)21-12-13-25(29)30-24(21)11-9-19(23-7-4-5-14-27-23)15-18-8-10-20(28)16-22(18)26/h4-5,7-8,10,12,14-16,24,28-29H,2-3,6,9,11,13H2,1H3/b19-15-
InChIKeyDJKYACMYXGSAPA-CYVLTUHYSA-N
XLogP5.92
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.75
LogP ≤ 55.92
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 3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol?
The IUPAC name of 3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol (CID 135754738) is 3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol.
What is the SMILES notation for 3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol?
The canonical SMILES for 3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol is C=C(CCC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1Cl)c1ccccn1.
What is the InChIKey of 3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol?
The InChIKey is DJKYACMYXGSAPA-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H27BClNO3/c1-3-6-17(2)21-12-13-25(29)30-24(21)11-9-19(23-7-4-5-14-27-23)15-18-8-10-20(28)16-22(18)26/h4-5,7-8,10,12,14-16,24,28-29H,2-3,6,9,11,13H2,1H3/b19-15-.
What are the key properties of 3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol?
3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol has a molecular weight of 423.75 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol is sourced from PubChem (CID 135754738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).