1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)

C35H42O4 — CID 161223554

IUPAC1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
SMILESC.CCc1ccc(-c2ccc(CC)cc2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C16H18.2C9H10O2.CH4/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;2*1-2-4-8(5-3-1)10-6-9-7-11-9;/h5-12H,3-4H2,1-2H3;2*1-5,9H,6-7H2;1H4
InChIKeyUXVFSWYLMJQPRR-UHFFFAOYSA-N
MW526.72 g/mol
LogP8.04
Rot. Bonds9

About 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)

1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane) (PubChem CID 161223554) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane).

Molecular Properties

Compound Name1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
PubChem CID161223554
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
SMILESC.CCc1ccc(-c2ccc(CC)cc2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C16H18.2C9H10O2.CH4/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;2*1-2-4-8(5-3-1)10-6-9-7-11-9;/h5-12H,3-4H2,1-2H3;2*1-5,9H,6-7H2;1H4
InChIKeyUXVFSWYLMJQPRR-UHFFFAOYSA-N
XLogP8.04
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
ethane;bis(1-ethyl-4-(4-ethylphenyl)benzene);2-[[3-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
CID 161019379
anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
CID 157404287
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
ethene;2-(phenoxymethyl)oxirane
CID 135283522
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane
CID 21044101

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)?
The IUPAC name of 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane) (CID 161223554) is 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane).
What is the SMILES notation for 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)?
The canonical SMILES for 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane) is C.CCc1ccc(-c2ccc(CC)cc2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)?
The InChIKey is UXVFSWYLMJQPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.2C9H10O2.CH4/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;2*1-2-4-8(5-3-1)10-6-9-7-11-9;/h5-12H,3-4H2,1-2H3;2*1-5,9H,6-7H2;1H4.
What are the key properties of 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)?
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane) has a molecular weight of 526.72 g/mol, XLogP of 8.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane) is sourced from PubChem (CID 161223554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).