ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid

C15H22BFO3 — CID 145473222

IUPACethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid
SMILESC/C=C\C(=C/C)COc1ccc(B(O)O)c(F)c1.CC
InChIInChI=1S/C13H16BFO3.C2H6/c1-3-5-10(4-2)9-18-11-6-7-12(14(16)17)13(15)8-11;1-2/h3-8,16-17H,9H2,1-2H3;1-2H3/b5-3-,10-4+;
InChIKeySZMTYYQEWPECBQ-BOWQZNNWSA-N
MW280.15 g/mol
LogP2.43
Rot. Bonds5

About ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid

ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid (PubChem CID 145473222) has the molecular formula C15H22BFO3 and a molecular weight of 280.15 g/mol. Its IUPAC name is ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Nameethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid
PubChem CID145473222
Molecular FormulaC15H22BFO3
Molecular Weight280.15 g/mol
Exact Mass280.16
IUPAC Nameethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid
SMILESC/C=C\C(=C/C)COc1ccc(B(O)O)c(F)c1.CC
InChIInChI=1S/C13H16BFO3.C2H6/c1-3-5-10(4-2)9-18-11-6-7-12(14(16)17)13(15)8-11;1-2/h3-8,16-17H,9H2,1-2H3;1-2H3/b5-3-,10-4+;
InChIKeySZMTYYQEWPECBQ-BOWQZNNWSA-N
XLogP2.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid?
The IUPAC name of ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid (CID 145473222) is ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid.
What is the SMILES notation for ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid?
The canonical SMILES for ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid is C/C=C\C(=C/C)COc1ccc(B(O)O)c(F)c1.CC.
What is the InChIKey of ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid?
The InChIKey is SZMTYYQEWPECBQ-BOWQZNNWSA-N. The full InChI is InChI=1S/C13H16BFO3.C2H6/c1-3-5-10(4-2)9-18-11-6-7-12(14(16)17)13(15)8-11;1-2/h3-8,16-17H,9H2,1-2H3;1-2H3/b5-3-,10-4+;.
What are the key properties of ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid?
ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid has a molecular weight of 280.15 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(Z,2E)-2-ethylidenepent-3-enoxy]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 145473222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).