2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane

C21H22O5 — CID 154606206

IUPAC2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
SMILESCOc1cc(C=Cc2cccc(OCC3CO3)c2)cc(OCC2CO2)c1
InChIInChI=1S/C21H22O5/c1-22-18-8-16(9-19(10-18)24-12-21-14-26-21)6-5-15-3-2-4-17(7-15)23-11-20-13-25-20/h2-10,20-21H,11-14H2,1H3
InChIKeyFNBBXUYEEJWIAB-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.42
Rot. Bonds9

About 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane

2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane (PubChem CID 154606206) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
PubChem CID154606206
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
SMILESCOc1cc(C=Cc2cccc(OCC3CO3)c2)cc(OCC2CO2)c1
InChIInChI=1S/C21H22O5/c1-22-18-8-16(9-19(10-18)24-12-21-14-26-21)6-5-15-3-2-4-17(7-15)23-11-20-13-25-20/h2-10,20-21H,11-14H2,1H3
InChIKeyFNBBXUYEEJWIAB-UHFFFAOYSA-N
XLogP3.42
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(E)-2-[3-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
CID 155004813
2-[[3-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 131967080
2-[[3-[(E)-octadec-1-enyl]phenoxy]methyl]oxirane
CID 101313234
2-[[3-[3-[3-(2-methoxyethoxy)phenoxy]phenoxy]phenoxy]methyl]oxirane
CID 166849905
(2R)-2-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]oxirane
CID 129392534
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
(2R,4R)-4-[(3-methoxyphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide
CID 11903917
(2R,4S)-4-[(3-methoxyphenoxy)methyl]-1,3,2-dioxathiolane 2-oxide
CID 11903918

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane (CID 154606206) is 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane is COc1cc(C=Cc2cccc(OCC3CO3)c2)cc(OCC2CO2)c1.
What is the InChIKey of 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane?
The InChIKey is FNBBXUYEEJWIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-22-18-8-16(9-19(10-18)24-12-21-14-26-21)6-5-15-3-2-4-17(7-15)23-11-20-13-25-20/h2-10,20-21H,11-14H2,1H3.
What are the key properties of 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane?
2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane has a molecular weight of 354.40 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 154606206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).