[4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone

C20H21BF2O4 — CID 142346630

IUPAC[4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(F)cc2)c(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C20H21BF2O4/c1-19(2)20(3,4)27-21(26-19)15-11-16(23)17(25-5)10-14(15)18(24)12-6-8-13(22)9-7-12/h6-11H,1-5H3
InChIKeyVDHHQTMRZHNTSI-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.50
Rot. Bonds4

About [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone

[4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone (PubChem CID 142346630) has the molecular formula C20H21BF2O4 and a molecular weight of 374.19 g/mol. Its IUPAC name is [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone
PubChem CID142346630
Molecular FormulaC20H21BF2O4
Molecular Weight374.19 g/mol
Exact Mass374.15
IUPAC Name[4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone
SMILESCOc1cc(C(=O)c2ccc(F)cc2)c(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C20H21BF2O4/c1-19(2)20(3,4)27-21(26-19)15-11-16(23)17(25-5)10-14(15)18(24)12-6-8-13(22)9-7-12/h6-11H,1-5H3
InChIKeyVDHHQTMRZHNTSI-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.50
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

(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
(4-fluorophenyl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethylsulfonylmethyl)phenyl]methanone
CID 146925541
(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methanone
CID 43161123
1-[4-(2,4-difluorophenoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 155572073
2-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71238282
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
methyl 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124
(2,3-dimethoxyphenyl)-(4-fluorophenyl)methanone
CID 105078663
(2-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 22475212
(5-fluoro-2-methoxyphenyl)-(4-hydroxyphenyl)methanone
CID 82086032
2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 75486926

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone (CID 142346630) is [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone is COc1cc(C(=O)c2ccc(F)cc2)c(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone?
The InChIKey is VDHHQTMRZHNTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF2O4/c1-19(2)20(3,4)27-21(26-19)15-11-16(23)17(25-5)10-14(15)18(24)12-6-8-13(22)9-7-12/h6-11H,1-5H3.
What are the key properties of [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone?
[4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone has a molecular weight of 374.19 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 142346630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).