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

C25H28BFO3 — CID 23973792

IUPAC2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol
SMILESC=C(CCC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c(F)c1)c1ccccc1
InChIInChI=1S/C25H28BFO3/c1-3-7-18(2)22-14-15-26(29)30-25(22)13-11-21(20-8-5-4-6-9-20)16-19-10-12-24(28)23(27)17-19/h4-6,8-10,12,14,16-17,25,28-29H,2-3,7,11,13,15H2,1H3/b21-16-
InChIKeyGXCRGHLVLUUVER-PGMHBOJBSA-N
MW406.31 g/mol
LogP6.01
Rot. Bonds8

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

2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol (PubChem CID 23973792) has the molecular formula C25H28BFO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol
PubChem CID23973792
Molecular FormulaC25H28BFO3
Molecular Weight406.31 g/mol
Exact Mass406.21
IUPAC Name2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol
SMILESC=C(CCC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c(F)c1)c1ccccc1
InChIInChI=1S/C25H28BFO3/c1-3-7-18(2)22-14-15-26(29)30-25(22)13-11-21(20-8-5-4-6-9-20)16-19-10-12-24(28)23(27)17-19/h4-6,8-10,12,14,16-17,25,28-29H,2-3,7,11,13,15H2,1H3/b21-16-
InChIKeyGXCRGHLVLUUVER-PGMHBOJBSA-N
XLogP6.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 56.01
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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Related Compounds

4-[(E)-2-ethyl-4-[2-hydroxy-5-(3-phenoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]but-1-enyl]-2-fluorophenol
CID 23945700
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
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-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol
CID 23804867
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
[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
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
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
2-[(E)-4-(2-hydroxy-5-prop-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-methylbut-1-enyl]phenol
CID 23889772
2-[(E)-4-[2-hydroxy-5-(3-methoxyprop-1-en-2-yl)-3,6-dihydrooxaborinin-6-yl]-2-methylbut-1-enyl]phenol
CID 23861973
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
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol?
The IUPAC name of 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) is 2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol is C=C(CCC)C1=CCB(O)OC1CC/C(=C/c1ccc(O)c(F)c1)c1ccccc1.
What is the InChIKey of 2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol?
The InChIKey is GXCRGHLVLUUVER-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H28BFO3/c1-3-7-18(2)22-14-15-26(29)30-25(22)13-11-21(20-8-5-4-6-9-20)16-19-10-12-24(28)23(27)17-19/h4-6,8-10,12,14,16-17,25,28-29H,2-3,7,11,13,15H2,1H3/b21-16-.
What are the key properties of 2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol?
2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol has a molecular weight of 406.31 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 23973792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).