1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane

C24H28O2 — CID 90797707

IUPAC1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
SMILESCCC.c1ccc(-c2ccccc2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C12H10.C9H10O2.C3H8/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-8(5-3-1)10-6-9-7-11-9;1-3-2/h1-10H;1-5,9H,6-7H2;3H2,1-2H3
InChIKeyNNPSFNUNJSCRIQ-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.23
Rot. Bonds4

About 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane

1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane (PubChem CID 90797707) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane.

Molecular Properties

Compound Name1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
PubChem CID90797707
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
SMILESCCC.c1ccc(-c2ccccc2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C12H10.C9H10O2.C3H8/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-8(5-3-1)10-6-9-7-11-9;1-3-2/h1-10H;1-5,9H,6-7H2;3H2,1-2H3
InChIKeyNNPSFNUNJSCRIQ-UHFFFAOYSA-N
XLogP6.23
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.23
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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Related Compounds

ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
CID 161223554
ethene;2-(phenoxymethyl)oxirane
CID 135283522
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
CID 161019379
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
CID 157404287

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane?
The IUPAC name of 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane (CID 90797707) is 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane.
What is the SMILES notation for 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane?
The canonical SMILES for 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane is CCC.c1ccc(-c2ccccc2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane?
The InChIKey is NNPSFNUNJSCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C9H10O2.C3H8/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-8(5-3-1)10-6-9-7-11-9;1-3-2/h1-10H;1-5,9H,6-7H2;3H2,1-2H3.
What are the key properties of 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane?
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane has a molecular weight of 348.49 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane is sourced from PubChem (CID 90797707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).