2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane

C26H22O — CID 134205007

IUPAC2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane
SMILESCCC1(c2cccc3ccccc23)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22O/c1-2-25(24-19-11-13-20-12-9-10-18-23(20)24)26(27-25,21-14-5-3-6-15-21)22-16-7-4-8-17-22/h3-19H,2H2,1H3
InChIKeyMLKSJMHYWCMQQC-UHFFFAOYSA-N
MW350.46 g/mol
LogP6.42
Rot. Bonds4

About 2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane

2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane (PubChem CID 134205007) has the molecular formula C26H22O and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane.

Molecular Properties

Compound Name2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane
PubChem CID134205007
Molecular FormulaC26H22O
Molecular Weight350.46 g/mol
Exact Mass350.17
IUPAC Name2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane
SMILESCCC1(c2cccc3ccccc23)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22O/c1-2-25(24-19-11-13-20-12-9-10-18-23(20)24)26(27-25,21-14-5-3-6-15-21)22-16-7-4-8-17-22/h3-19H,2H2,1H3
InChIKeyMLKSJMHYWCMQQC-UHFFFAOYSA-N
XLogP6.42
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.42
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-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane?
The IUPAC name of 2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane (CID 134205007) is 2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane.
What is the SMILES notation for 2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane?
The canonical SMILES for 2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane is CCC1(c2cccc3ccccc23)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane?
The InChIKey is MLKSJMHYWCMQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O/c1-2-25(24-19-11-13-20-12-9-10-18-23(20)24)26(27-25,21-14-5-3-6-15-21)22-16-7-4-8-17-22/h3-19H,2H2,1H3.
What are the key properties of 2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane?
2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane has a molecular weight of 350.46 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-naphthalen-1-yl-3,3-diphenyloxirane is sourced from PubChem (CID 134205007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).