2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H22BFO4 — CID 171110145

IUPAC2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cccc2c1OCC(C=C(F)B1OC(C)(C)C(C)(C)O1)=C2
InChIInChI=1S/C18H22BFO4/c1-17(2)18(3,4)24-19(23-17)15(20)10-12-9-13-7-6-8-14(21-5)16(13)22-11-12/h6-10H,11H2,1-5H3
InChIKeyDQLHWVBGCUPGDH-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.96
Rot. Bonds3

About 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171110145) has the molecular formula C18H22BFO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171110145
Molecular FormulaC18H22BFO4
Molecular Weight332.18 g/mol
Exact Mass332.16
IUPAC Name2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cccc2c1OCC(C=C(F)B1OC(C)(C)C(C)(C)O1)=C2
InChIInChI=1S/C18H22BFO4/c1-17(2)18(3,4)24-19(23-17)15(20)10-12-9-13-7-6-8-14(21-5)16(13)22-11-12/h6-10H,11H2,1-5H3
InChIKeyDQLHWVBGCUPGDH-UHFFFAOYSA-N
XLogP3.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enamide
CID 4711139
methyl 2-cyano-3-(8-methoxy-2H-chromen-3-yl)prop-2-enoate
CID 4861892
2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 4861893
2-cyano-3-(8-methoxy-2H-chromen-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 4861887
8-methoxy-N-methyl-2H-chromen-3-amine
CID 171088505
8-methoxy-2H-chromene-3-carboxylate
CID 6933959
8-methoxy-2H-chromene-3-sulfonyl fluoride
CID 165460189
2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163320993
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol
CID 171111814
(5Z)-3-ethyl-5-[(8-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23428382
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171110145) is 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cccc2c1OCC(C=C(F)B1OC(C)(C)C(C)(C)O1)=C2.
What is the InChIKey of 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DQLHWVBGCUPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFO4/c1-17(2)18(3,4)24-19(23-17)15(20)10-12-9-13-7-6-8-14(21-5)16(13)22-11-12/h6-10H,11H2,1-5H3.
What are the key properties of 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 332.18 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171110145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).