2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H24BFO3 — CID 87085409

IUPAC2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C=C\C(=C/C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C19H24BFO3/c1-7-9-10-14(8-2)22-15-11-12-16(17(21)13-15)20-23-18(3,4)19(5,6)24-20/h7-13H,1H2,2-6H3/b10-9-,14-8+
InChIKeyYFVLILPDAJSTKN-SIWKXLNPSA-N
MW330.21 g/mol
LogP4.15
Rot. Bonds5

About 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 87085409) has the molecular formula C19H24BFO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID87085409
Molecular FormulaC19H24BFO3
Molecular Weight330.21 g/mol
Exact Mass330.18
IUPAC Name2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C=C\C(=C/C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C19H24BFO3/c1-7-9-10-14(8-2)22-15-11-12-16(17(21)13-15)20-23-18(3,4)19(5,6)24-20/h7-13H,1H2,2-6H3/b10-9-,14-8+
InChIKeyYFVLILPDAJSTKN-SIWKXLNPSA-N
XLogP4.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662763
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
2-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043426
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158403225
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656
(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 75487324
2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58343823
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide
CID 140761252
5-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-1H-pyrazole;molecular hydrogen
CID 161167344
(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine
CID 66635911

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 87085409) is 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C/C=C\C(=C/C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YFVLILPDAJSTKN-SIWKXLNPSA-N. The full InChI is InChI=1S/C19H24BFO3/c1-7-9-10-14(8-2)22-15-11-12-16(17(21)13-15)20-23-18(3,4)19(5,6)24-20/h7-13H,1H2,2-6H3/b10-9-,14-8+.
What are the key properties of 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 330.21 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 87085409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).