2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H21BClFO4 — CID 167468988

IUPAC2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(Cl)c(F)ccc2c1
InChIInChI=1S/C18H21BClFO4/c1-17(2)18(3,4)25-19(24-17)13-9-12(23-10-22-5)8-11-6-7-14(21)16(20)15(11)13/h6-9H,10H2,1-5H3
InChIKeyOMRPDZAVXQXYBZ-UHFFFAOYSA-N
MW366.63 g/mol
LogP3.91
Rot. Bonds4

About 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167468988) has the molecular formula C18H21BClFO4 and a molecular weight of 366.63 g/mol. Its IUPAC name is 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167468988
Molecular FormulaC18H21BClFO4
Molecular Weight366.63 g/mol
Exact Mass366.12
IUPAC Name2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(Cl)c(F)ccc2c1
InChIInChI=1S/C18H21BClFO4/c1-17(2)18(3,4)25-19(24-17)13-9-12(23-10-22-5)8-11-6-7-14(21)16(20)15(11)13/h6-9H,10H2,1-5H3
InChIKeyOMRPDZAVXQXYBZ-UHFFFAOYSA-N
XLogP3.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.63
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167468988) is 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCOc1cc(B2OC(C)(C)C(C)(C)O2)c2c(Cl)c(F)ccc2c1.
What is the InChIKey of 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OMRPDZAVXQXYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BClFO4/c1-17(2)18(3,4)25-19(24-17)13-9-12(23-10-22-5)8-11-6-7-14(21)16(20)15(11)13/h6-9H,10H2,1-5H3.
What are the key properties of 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 366.63 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167468988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).