2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane

C28H30O — CID 21036012

IUPAC2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane
SMILESCc1cc(Cc2ccc(CC3CC3)cc2)ccc1Cc1ccc(CC2CO2)cc1
InChIInChI=1S/C28H30O/c1-20-14-26(16-23-6-4-22(5-7-23)15-21-2-3-21)12-13-27(20)17-24-8-10-25(11-9-24)18-28-19-29-28/h4-14,21,28H,2-3,15-19H2,1H3
InChIKeyIWJYWBMDOYVENH-UHFFFAOYSA-N
MW382.55 g/mol
LogP6.07
Rot. Bonds8

About 2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane

2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane (PubChem CID 21036012) has the molecular formula C28H30O and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane
PubChem CID21036012
Molecular FormulaC28H30O
Molecular Weight382.55 g/mol
Exact Mass382.23
IUPAC Name2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane
SMILESCc1cc(Cc2ccc(CC3CC3)cc2)ccc1Cc1ccc(CC2CO2)cc1
InChIInChI=1S/C28H30O/c1-20-14-26(16-23-6-4-22(5-7-23)15-21-2-3-21)12-13-27(20)17-24-8-10-25(11-9-24)18-28-19-29-28/h4-14,21,28H,2-3,15-19H2,1H3
InChIKeyIWJYWBMDOYVENH-UHFFFAOYSA-N
XLogP6.07
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane (CID 21036012) is 2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane is Cc1cc(Cc2ccc(CC3CC3)cc2)ccc1Cc1ccc(CC2CO2)cc1.
What is the InChIKey of 2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane?
The InChIKey is IWJYWBMDOYVENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O/c1-20-14-26(16-23-6-4-22(5-7-23)15-21-2-3-21)12-13-27(20)17-24-8-10-25(11-9-24)18-28-19-29-28/h4-14,21,28H,2-3,15-19H2,1H3.
What are the key properties of 2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane?
2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane has a molecular weight of 382.55 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[[4-(cyclopropylmethyl)phenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]oxirane is sourced from PubChem (CID 21036012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).