2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane

C38H38O4 — CID 102426138

IUPAC2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(C)c(OCC2CO2)c(Cc2c3ccccc3c(Cc3cc(C)cc(C)c3OCC3CO3)c3ccccc23)c1
InChIInChI=1S/C38H38O4/c1-23-13-25(3)37(41-21-29-19-39-29)27(15-23)17-35-31-9-5-7-11-33(31)36(34-12-8-6-10-32(34)35)18-28-16-24(2)14-26(4)38(28)42-22-30-20-40-30/h5-16,29-30H,17-22H2,1-4H3
InChIKeyJUWJSUMHXJBGKR-UHFFFAOYSA-N
MW558.72 g/mol
LogP7.96
Rot. Bonds10

About 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane

2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane (PubChem CID 102426138) has the molecular formula C38H38O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane
PubChem CID102426138
Molecular FormulaC38H38O4
Molecular Weight558.72 g/mol
Exact Mass558.28
IUPAC Name2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(C)c(OCC2CO2)c(Cc2c3ccccc3c(Cc3cc(C)cc(C)c3OCC3CO3)c3ccccc23)c1
InChIInChI=1S/C38H38O4/c1-23-13-25(3)37(41-21-29-19-39-29)27(15-23)17-35-31-9-5-7-11-33(31)36(34-12-8-6-10-32(34)35)18-28-16-24(2)14-26(4)38(28)42-22-30-20-40-30/h5-16,29-30H,17-22H2,1-4H3
InChIKeyJUWJSUMHXJBGKR-UHFFFAOYSA-N
XLogP7.96
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane (CID 102426138) is 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane is Cc1cc(C)c(OCC2CO2)c(Cc2c3ccccc3c(Cc3cc(C)cc(C)c3OCC3CO3)c3ccccc23)c1.
What is the InChIKey of 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane?
The InChIKey is JUWJSUMHXJBGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O4/c1-23-13-25(3)37(41-21-29-19-39-29)27(15-23)17-35-31-9-5-7-11-33(31)36(34-12-8-6-10-32(34)35)18-28-16-24(2)14-26(4)38(28)42-22-30-20-40-30/h5-16,29-30H,17-22H2,1-4H3.
What are the key properties of 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane?
2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane has a molecular weight of 558.72 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[10-[[3,5-dimethyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]anthracen-9-yl]methyl]-4,6-dimethylphenoxy]methyl]oxirane is sourced from PubChem (CID 102426138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).