8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C17H10BrClN2O3 — CID 135867976

IUPAC8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1Cl
InChIInChI=1S/C17H10BrClN2O3/c1-23-12-4-2-3-9(13(12)19)16-20-14-10-7-8(18)5-6-11(10)24-15(14)17(22)21-16/h2-7H,1H3,(H,20,21,22)
InChIKeyJBFFDNABQNAJAB-UHFFFAOYSA-N
MW405.64 g/mol
LogP4.76
Rot. Bonds2

About 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135867976) has the molecular formula C17H10BrClN2O3 and a molecular weight of 405.64 g/mol. Its IUPAC name is 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135867976
Molecular FormulaC17H10BrClN2O3
Molecular Weight405.64 g/mol
Exact Mass403.96
IUPAC Name8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1Cl
InChIInChI=1S/C17H10BrClN2O3/c1-23-12-4-2-3-9(13(12)19)16-20-14-10-7-8(18)5-6-11(10)24-15(14)17(22)21-16/h2-7H,1H3,(H,20,21,22)
InChIKeyJBFFDNABQNAJAB-UHFFFAOYSA-N
XLogP4.76
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135867976) is 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is COc1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1Cl.
What is the InChIKey of 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is JBFFDNABQNAJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClN2O3/c1-23-12-4-2-3-9(13(12)19)16-20-14-10-7-8(18)5-6-11(10)24-15(14)17(22)21-16/h2-7H,1H3,(H,20,21,22).
What are the key properties of 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 405.64 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135867976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).