2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid

C36H28BCl3N4O5 — CID 159828695

IUPAC2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid
SMILESC1CCOC1.Clc1nc(-c2ccccc2)c2oc3ccccc3c2n1.Clc1nc(Cl)c2oc3ccccc3c2n1.OB(O)c1ccccc1
InChIInChI=1S/C16H9ClN2O.C10H4Cl2N2O.C6H7BO2.C4H8O/c17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-9H;1-4H;1-5,8-9H;1-4H2
InChIKeyNNEFICALPHHWOT-UHFFFAOYSA-N
MW713.81 g/mol
LogP8.54
Rot. Bonds2

About 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid

2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid (PubChem CID 159828695) has the molecular formula C36H28BCl3N4O5 and a molecular weight of 713.81 g/mol. Its IUPAC name is 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid.

Molecular Properties

Compound Name2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid
PubChem CID159828695
Molecular FormulaC36H28BCl3N4O5
Molecular Weight713.81 g/mol
Exact Mass712.12
IUPAC Name2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid
SMILESC1CCOC1.Clc1nc(-c2ccccc2)c2oc3ccccc3c2n1.Clc1nc(Cl)c2oc3ccccc3c2n1.OB(O)c1ccccc1
InChIInChI=1S/C16H9ClN2O.C10H4Cl2N2O.C6H7BO2.C4H8O/c17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-9H;1-4H;1-5,8-9H;1-4H2
InChIKeyNNEFICALPHHWOT-UHFFFAOYSA-N
XLogP8.54
TPSA127.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.81
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;methane;oxolane;phenylboronic acid
CID 158904867
disodium;4-chloro-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;hydride;oxido formate;palladium;phenylboronic acid;tetrakis(triphenylphosphane)
CID 157106339
2-chloro-4-(6-phenylnaphthalen-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118544103
2-chloro-4-[3-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122490040
2-chloro-4-(3-chlorophenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 118233853
15-chloro-13-phenyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 118551545
4-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 603361
2-methyl-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130266426
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 122628602

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid?
The IUPAC name of 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid (CID 159828695) is 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid.
What is the SMILES notation for 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid?
The canonical SMILES for 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid is C1CCOC1.Clc1nc(-c2ccccc2)c2oc3ccccc3c2n1.Clc1nc(Cl)c2oc3ccccc3c2n1.OB(O)c1ccccc1.
What is the InChIKey of 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid?
The InChIKey is NNEFICALPHHWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O.C10H4Cl2N2O.C6H7BO2.C4H8O/c17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-9H;1-4H;1-5,8-9H;1-4H2.
What are the key properties of 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid?
2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid has a molecular weight of 713.81 g/mol, XLogP of 8.54, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;oxolane;phenylboronic acid is sourced from PubChem (CID 159828695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).