2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane

C18H18O4 — CID 166798792

IUPAC2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane
SMILESCCOCOc1ccc(C2=C=C=C(OCC3CO3)C=C2)cc1
InChIInChI=1S/C18H18O4/c1-2-19-13-22-17-9-5-15(6-10-17)14-3-7-16(8-4-14)20-11-18-12-21-18/h3,5-7,9-10,18H,2,11-13H2,1H3
InChIKeyGAAJPLATIZQBIJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.07
Rot. Bonds8

About 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane

2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane (PubChem CID 166798792) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane
PubChem CID166798792
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane
SMILESCCOCOc1ccc(C2=C=C=C(OCC3CO3)C=C2)cc1
InChIInChI=1S/C18H18O4/c1-2-19-13-22-17-9-5-15(6-10-17)14-3-7-16(8-4-14)20-11-18-12-21-18/h3,5-7,9-10,18H,2,11-13H2,1H3
InChIKeyGAAJPLATIZQBIJ-UHFFFAOYSA-N
XLogP3.07
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
2-[[4-[4-(ethoxymethoxy)phenyl]sulfanylphenoxy]methyl]oxirane
CID 137484879
(2S)-2-[[4-(2-ethoxyethoxy)phenoxy]methyl]oxirane
CID 11075490
2-[3-(ethoxymethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]oxetane
CID 130450450
2-[[2-(ethoxymethoxy)-6-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 170966170
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
2-[[4-(2-methoxyethoxymethoxy)phenoxy]methyl]oxirane
CID 74928009
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
ethoxyethane;4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87178534
2-[[4-[2,3-difluoro-4-[4-(oxiran-2-ylmethoxymethoxy)phenyl]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790615
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane (CID 166798792) is 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane is CCOCOc1ccc(C2=C=C=C(OCC3CO3)C=C2)cc1.
What is the InChIKey of 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane?
The InChIKey is GAAJPLATIZQBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-2-19-13-22-17-9-5-15(6-10-17)14-3-7-16(8-4-14)20-11-18-12-21-18/h3,5-7,9-10,18H,2,11-13H2,1H3.
What are the key properties of 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane?
2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane has a molecular weight of 298.34 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(ethoxymethoxy)phenyl]cyclohexa-1,2,3,5-tetraen-1-yl]oxymethyl]oxirane is sourced from PubChem (CID 166798792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).