3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione

C20H19BClFN2O4 — CID 123575951

IUPAC3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione
SMILESCC1(C)OB(c2cccc(-n3c(=O)[nH]c4c(F)cccc4c3=O)c2Cl)OC1(C)C
InChIInChI=1S/C20H19BClFN2O4/c1-19(2)20(3,4)29-21(28-19)12-8-6-10-14(15(12)22)25-17(26)11-7-5-9-13(23)16(11)24-18(25)27/h5-10H,1-4H3,(H,24,27)
InChIKeyMHSQCBJJEQWMLA-UHFFFAOYSA-N
MW416.65 g/mol
LogP2.77
Rot. Bonds2

About 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione

3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione (PubChem CID 123575951) has the molecular formula C20H19BClFN2O4 and a molecular weight of 416.65 g/mol. Its IUPAC name is 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione
PubChem CID123575951
Molecular FormulaC20H19BClFN2O4
Molecular Weight416.65 g/mol
Exact Mass416.11
IUPAC Name3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione
SMILESCC1(C)OB(c2cccc(-n3c(=O)[nH]c4c(F)cccc4c3=O)c2Cl)OC1(C)C
InChIInChI=1S/C20H19BClFN2O4/c1-19(2)20(3,4)29-21(28-19)12-8-6-10-14(15(12)22)25-17(26)11-7-5-9-13(23)16(11)24-18(25)27/h5-10H,1-4H3,(H,24,27)
InChIKeyMHSQCBJJEQWMLA-UHFFFAOYSA-N
XLogP2.77
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione (CID 123575951) is 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione is CC1(C)OB(c2cccc(-n3c(=O)[nH]c4c(F)cccc4c3=O)c2Cl)OC1(C)C.
What is the InChIKey of 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione?
The InChIKey is MHSQCBJJEQWMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BClFN2O4/c1-19(2)20(3,4)29-21(28-19)12-8-6-10-14(15(12)22)25-17(26)11-7-5-9-13(23)16(11)24-18(25)27/h5-10H,1-4H3,(H,24,27).
What are the key properties of 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione?
3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione has a molecular weight of 416.65 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-fluoro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 123575951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).