2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane

C28H28O4 — CID 146305547

IUPAC2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane
SMILESCC1(c2ccc(-c3ccc(C4(C)CO4)cc3)cc2)CO1.c1cc(C2CO2)ccc1C1CO1
InChIInChI=1S/C18H18O2.C10H10O2/c1-17(11-19-17)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(2)12-20-18;1-2-8(10-6-12-10)4-3-7(1)9-5-11-9/h3-10H,11-12H2,1-2H3;1-4,9-10H,5-6H2
InChIKeyXFAIXQADTNIIOQ-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.67
Rot. Bonds5

About 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane

2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane (PubChem CID 146305547) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane
PubChem CID146305547
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Name2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane
SMILESCC1(c2ccc(-c3ccc(C4(C)CO4)cc3)cc2)CO1.c1cc(C2CO2)ccc1C1CO1
InChIInChI=1S/C18H18O2.C10H10O2/c1-17(11-19-17)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(2)12-20-18;1-2-8(10-6-12-10)4-3-7(1)9-5-11-9/h3-10H,11-12H2,1-2H3;1-4,9-10H,5-6H2
InChIKeyXFAIXQADTNIIOQ-UHFFFAOYSA-N
XLogP5.67
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane?
The IUPAC name of 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane (CID 146305547) is 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane.
What is the SMILES notation for 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane?
The canonical SMILES for 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane is CC1(c2ccc(-c3ccc(C4(C)CO4)cc3)cc2)CO1.c1cc(C2CO2)ccc1C1CO1.
What is the InChIKey of 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane?
The InChIKey is XFAIXQADTNIIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2.C10H10O2/c1-17(11-19-17)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(2)12-20-18;1-2-8(10-6-12-10)4-3-7(1)9-5-11-9/h3-10H,11-12H2,1-2H3;1-4,9-10H,5-6H2.
What are the key properties of 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane?
2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane has a molecular weight of 428.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane is sourced from PubChem (CID 146305547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).