2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H26BFO4 — CID 171110275

IUPAC2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(C=C(F)B2OC(C)(C)C(C)(C)O2)cc1OCc1ccccc1
InChIInChI=1S/C22H26BFO4/c1-21(2)22(3,4)28-23(27-21)20(24)14-17-11-12-18(25-5)19(13-17)26-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3
InChIKeyVNJILGBSKFPNNL-UHFFFAOYSA-N
MW384.26 g/mol
LogP5.22
Rot. Bonds6

About 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110275) has the molecular formula C22H26BFO4 and a molecular weight of 384.26 g/mol. Its IUPAC name is 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110275
Molecular FormulaC22H26BFO4
Molecular Weight384.26 g/mol
Exact Mass384.19
IUPAC Name2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(C=C(F)B2OC(C)(C)C(C)(C)O2)cc1OCc1ccccc1
InChIInChI=1S/C22H26BFO4/c1-21(2)22(3,4)28-23(27-21)20(24)14-17-11-12-18(25-5)19(13-17)26-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3
InChIKeyVNJILGBSKFPNNL-UHFFFAOYSA-N
XLogP5.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.26
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
2,3-bis[(3-methoxy-4-phenylmethoxyphenyl)methylidene]butanedial
CID 85426297
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
benzyl N-[3-(3-fluoro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812722
N-methoxy-3-(4-methoxy-3-phenylmethoxyphenyl)-N,2-dimethylprop-2-enamide
CID 73443908
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
benzyl N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813594
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110275) is 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(C=C(F)B2OC(C)(C)C(C)(C)O2)cc1OCc1ccccc1.
What is the InChIKey of 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VNJILGBSKFPNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BFO4/c1-21(2)22(3,4)28-23(27-21)20(24)14-17-11-12-18(25-5)19(13-17)26-15-16-9-7-6-8-10-16/h6-14H,15H2,1-5H3.
What are the key properties of 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 384.26 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).