2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H21BClFO4 — CID 163320993

IUPAC2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cccc(/C=C(\F)B2OC(C)(C)C(C)(C)O2)c1Cl
InChIInChI=1S/C16H21BClFO4/c1-15(2)16(3,4)23-17(22-15)13(19)9-11-7-6-8-12(14(11)18)21-10-20-5/h6-9H,10H2,1-5H3/b13-9-
InChIKeyOSOPHDUGOJLAKG-LCYFTJDESA-N
MW342.60 g/mol
LogP4.26
Rot. Bonds5

About 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163320993) has the molecular formula C16H21BClFO4 and a molecular weight of 342.60 g/mol. Its IUPAC name is 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163320993
Molecular FormulaC16H21BClFO4
Molecular Weight342.60 g/mol
Exact Mass342.12
IUPAC Name2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cccc(/C=C(\F)B2OC(C)(C)C(C)(C)O2)c1Cl
InChIInChI=1S/C16H21BClFO4/c1-15(2)16(3,4)23-17(22-15)13(19)9-11-7-6-8-12(14(11)18)21-10-20-5/h6-9H,10H2,1-5H3/b13-9-
InChIKeyOSOPHDUGOJLAKG-LCYFTJDESA-N
XLogP4.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109661
2-[1-fluoro-2-[2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111428
2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171111138
1-[[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]methyl]cyclohexan-1-ol
CID 171111817
2-[2-(2-chloro-4-fluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109668
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one
CID 171111394
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[2-(2-chloro-3-fluoro-6-iodophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111191
2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]cyclohexan-1-ol
CID 171111814
methyl 3-[4-fluoro-2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111122
2-[1-fluoro-2-(8-methoxy-2H-chromen-3-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110145

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163320993) is 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCOc1cccc(/C=C(\F)B2OC(C)(C)C(C)(C)O2)c1Cl.
What is the InChIKey of 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OSOPHDUGOJLAKG-LCYFTJDESA-N. The full InChI is InChI=1S/C16H21BClFO4/c1-15(2)16(3,4)23-17(22-15)13(19)9-11-7-6-8-12(14(11)18)21-10-20-5/h6-9H,10H2,1-5H3/b13-9-.
What are the key properties of 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 342.60 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[2-chloro-3-(methoxymethoxy)phenyl]-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163320993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).