8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

C18H12BrClN2O2 — CID 59535621

IUPAC8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)c2oc3ccc(Br)cc3c2n1CCCl
InChIInChI=1S/C18H12BrClN2O2/c19-12-6-7-14-13(10-12)16-17(24-14)15(11-4-2-1-3-5-11)21-18(23)22(16)9-8-20/h1-7,10H,8-9H2
InChIKeyVDDZFJYZXARKQZ-UHFFFAOYSA-N
MW403.66 g/mol
LogP4.81
Rot. Bonds3

About 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one

8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 59535621) has the molecular formula C18H12BrClN2O2 and a molecular weight of 403.66 g/mol. Its IUPAC name is 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID59535621
Molecular FormulaC18H12BrClN2O2
Molecular Weight403.66 g/mol
Exact Mass401.98
IUPAC Name8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)c2oc3ccc(Br)cc3c2n1CCCl
InChIInChI=1S/C18H12BrClN2O2/c19-12-6-7-14-13(10-12)16-17(24-14)15(11-4-2-1-3-5-11)21-18(23)22(16)9-8-20/h1-7,10H,8-9H2
InChIKeyVDDZFJYZXARKQZ-UHFFFAOYSA-N
XLogP4.81
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 59535621) is 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is O=c1nc(-c2ccccc2)c2oc3ccc(Br)cc3c2n1CCCl.
What is the InChIKey of 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is VDDZFJYZXARKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O2/c19-12-6-7-14-13(10-12)16-17(24-14)15(11-4-2-1-3-5-11)21-18(23)22(16)9-8-20/h1-7,10H,8-9H2.
What are the key properties of 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 403.66 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(2-chloroethyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59535621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).