2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

C40H36N2O2 — CID 135250556

IUPAC2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CO5)cc4)cc(-c4cccc(-c5ccccc5)c4)c3)cc2)=N1
InChIInChI=1S/C40H36N2O2/c1-39(2)25-43-37(41-39)30-17-13-28(14-18-30)34-22-35(29-15-19-31(20-16-29)38-42-40(3,4)26-44-38)24-36(23-34)33-12-8-11-32(21-33)27-9-6-5-7-10-27/h5-24H,25-26H2,1-4H3
InChIKeyDAFSBJPFIMFNHS-UHFFFAOYSA-N
MW576.74 g/mol
LogP9.47
Rot. Bonds6

About 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135250556) has the molecular formula C40H36N2O2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135250556
Molecular FormulaC40H36N2O2
Molecular Weight576.74 g/mol
Exact Mass576.28
IUPAC Name2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CO5)cc4)cc(-c4cccc(-c5ccccc5)c4)c3)cc2)=N1
InChIInChI=1S/C40H36N2O2/c1-39(2)25-43-37(41-39)30-17-13-28(14-18-30)34-22-35(29-15-19-31(20-16-29)38-42-40(3,4)26-44-38)24-36(23-34)33-12-8-11-32(21-33)27-9-6-5-7-10-27/h5-24H,25-26H2,1-4H3
InChIKeyDAFSBJPFIMFNHS-UHFFFAOYSA-N
XLogP9.47
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135250556) is 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(-c3cc(-c4ccc(C5=NC(C)(C)CO5)cc4)cc(-c4cccc(-c5ccccc5)c4)c3)cc2)=N1.
What is the InChIKey of 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is DAFSBJPFIMFNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O2/c1-39(2)25-43-37(41-39)30-17-13-28(14-18-30)34-22-35(29-15-19-31(20-16-29)38-42-40(3,4)26-44-38)24-36(23-34)33-12-8-11-32(21-33)27-9-6-5-7-10-27/h5-24H,25-26H2,1-4H3.
What are the key properties of 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 576.74 g/mol, XLogP of 9.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(3-phenylphenyl)phenyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135250556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).