2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane

C18H18O2 — CID 87669598

IUPAC2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane
SMILESc1ccc(OC(c2cccc3c2CCC3)C2CO2)cc1
InChIInChI=1S/C18H18O2/c1-2-8-14(9-3-1)20-18(17-12-19-17)16-11-5-7-13-6-4-10-15(13)16/h1-3,5,7-9,11,17-18H,4,6,10,12H2
InChIKeyNOOUNPMJHLRKIF-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.69
Rot. Bonds4

About 2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane

2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane (PubChem CID 87669598) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane
PubChem CID87669598
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane
SMILESc1ccc(OC(c2cccc3c2CCC3)C2CO2)cc1
InChIInChI=1S/C18H18O2/c1-2-8-14(9-3-1)20-18(17-12-19-17)16-11-5-7-13-6-4-10-15(13)16/h1-3,5,7-9,11,17-18H,4,6,10,12H2
InChIKeyNOOUNPMJHLRKIF-UHFFFAOYSA-N
XLogP3.69
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane?
The IUPAC name of 2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane (CID 87669598) is 2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane.
What is the SMILES notation for 2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane?
The canonical SMILES for 2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane is c1ccc(OC(c2cccc3c2CCC3)C2CO2)cc1.
What is the InChIKey of 2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane?
The InChIKey is NOOUNPMJHLRKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-2-8-14(9-3-1)20-18(17-12-19-17)16-11-5-7-13-6-4-10-15(13)16/h1-3,5,7-9,11,17-18H,4,6,10,12H2.
What are the key properties of 2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane?
2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane has a molecular weight of 266.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-inden-4-yl(phenoxy)methyl]oxirane is sourced from PubChem (CID 87669598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).