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

C23H26BNO3 — CID 135569220

IUPAC4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1)c1ccccn1
InChIInChI=1S/C23H26BNO3/c1-3-17(2)21-13-14-24(27)28-23(21)12-9-19(22-6-4-5-15-25-22)16-18-7-10-20(26)11-8-18/h4-8,10-11,13,15-16,23,26-27H,2-3,9,12,14H2,1H3/b19-16-
InChIKeyRWIKCGGUSZFRMH-MNDPQUGUSA-N
MW375.28 g/mol
LogP4.88
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]phenol

4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol (PubChem CID 135569220) has the molecular formula C23H26BNO3 and a molecular weight of 375.28 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]phenol.

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]phenol
PubChem CID135569220
Molecular FormulaC23H26BNO3
Molecular Weight375.28 g/mol
Exact Mass375.20
IUPAC Name4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol
SMILESC=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1)c1ccccn1
InChIInChI=1S/C23H26BNO3/c1-3-17(2)21-13-14-24(27)28-23(21)12-9-19(22-6-4-5-15-25-22)16-18-7-10-20(26)11-8-18/h4-8,10-11,13,15-16,23,26-27H,2-3,9,12,14H2,1H3/b19-16-
InChIKeyRWIKCGGUSZFRMH-MNDPQUGUSA-N
XLogP4.88
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
4-[(Z)-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-phenylbut-1-enyl]phenol
CID 23861969
4-[(Z)-4-[5-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-2-hydroxy-3,6-dihydrooxaborinin-6-yl]-2-pyridin-2-ylbut-1-enyl]-2,6-dimethylphenol
CID 135670922
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
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
[5-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]furan-2-yl]methanol
CID 23973784
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135569248
2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol
CID 23973792
4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol
CID 135846769
3-chloro-4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]phenol
CID 23973790
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135707514

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]phenol?
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]phenol (CID 135569220) is 4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol.
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]phenol?
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]phenol is C=C(CC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)cc1)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]phenol?
The InChIKey is RWIKCGGUSZFRMH-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H26BNO3/c1-3-17(2)21-13-14-24(27)28-23(21)12-9-19(22-6-4-5-15-25-22)16-18-7-10-20(26)11-8-18/h4-8,10-11,13,15-16,23,26-27H,2-3,9,12,14H2,1H3/b19-16-.
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]phenol?
4-[(Z)-4-(5-but-1-en-2-yl-2-hydroxy-3,6-dihydrooxaborinin-6-yl)-2-pyridin-2-ylbut-1-enyl]phenol has a molecular weight of 375.28 g/mol, XLogP of 4.88, 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]phenol is sourced from PubChem (CID 135569220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).