(2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C19H12BrFN2O4 — CID 24598673

IUPAC(2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C19H12BrFN2O4/c20-14-7-12(21)6-5-11(14)9-26-16(24)8-23-10-22-17-13-3-1-2-4-15(13)27-18(17)19(23)25/h1-7,10H,8-9H2
InChIKeyLBZFIKMWXDAHRE-UHFFFAOYSA-N
MW431.22 g/mol
LogP3.79
Rot. Bonds4

About (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

(2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 24598673) has the molecular formula C19H12BrFN2O4 and a molecular weight of 431.22 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID24598673
Molecular FormulaC19H12BrFN2O4
Molecular Weight431.22 g/mol
Exact Mass430.00
IUPAC Name(2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)OCc1ccc(F)cc1Br
InChIInChI=1S/C19H12BrFN2O4/c20-14-7-12(21)6-5-11(14)9-26-16(24)8-23-10-22-17-13-3-1-2-4-15(13)27-18(17)19(23)25/h1-7,10H,8-9H2
InChIKeyLBZFIKMWXDAHRE-UHFFFAOYSA-N
XLogP3.79
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 24598673) is (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is O=C(Cn1cnc2c(oc3ccccc32)c1=O)OCc1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is LBZFIKMWXDAHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN2O4/c20-14-7-12(21)6-5-11(14)9-26-16(24)8-23-10-22-17-13-3-1-2-4-15(13)27-18(17)19(23)25/h1-7,10H,8-9H2.
What are the key properties of (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
(2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 431.22 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 24598673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).