(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid

C15H18BFO4 — CID 75487324

IUPAC(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)OB(c2ccc(/C=C/C(=O)O)cc2F)OC1(C)C
InChIInChI=1S/C15H18BFO4/c1-14(2)15(3,4)21-16(20-14)11-7-5-10(9-12(11)17)6-8-13(18)19/h5-9H,1-4H3,(H,18,19)/b8-6+
InChIKeyZMYGZKCKRSZKQD-SOFGYWHQSA-N
MW292.12 g/mol
LogP2.22
Rot. Bonds3

About (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid (PubChem CID 75487324) has the molecular formula C15H18BFO4 and a molecular weight of 292.12 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
PubChem CID75487324
Molecular FormulaC15H18BFO4
Molecular Weight292.12 g/mol
Exact Mass292.13
IUPAC Name(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)OB(c2ccc(/C=C/C(=O)O)cc2F)OC1(C)C
InChIInChI=1S/C15H18BFO4/c1-14(2)15(3,4)21-16(20-14)11-7-5-10(9-12(11)17)6-8-13(18)19/h5-9H,1-4H3,(H,18,19)/b8-6+
InChIKeyZMYGZKCKRSZKQD-SOFGYWHQSA-N
XLogP2.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 175399829
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
methyl (E)-3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 169110043
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 160530317
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
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
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 162342738

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid (CID 75487324) is (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid is CC1(C)OB(c2ccc(/C=C/C(=O)O)cc2F)OC1(C)C.
What is the InChIKey of (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is ZMYGZKCKRSZKQD-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H18BFO4/c1-14(2)15(3,4)21-16(20-14)11-7-5-10(9-12(11)17)6-8-13(18)19/h5-9H,1-4H3,(H,18,19)/b8-6+.
What are the key properties of (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 292.12 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 75487324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).