3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole

C31H39NO5 — CID 46947065

IUPAC3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole
SMILESCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCC)c(OC)c3)on2)cc1OC
InChIInChI=1S/C31H39NO5/c1-5-7-9-19-35-28-17-13-24(21-30(28)33-3)11-15-26-23-27(37-32-26)16-12-25-14-18-29(31(22-25)34-4)36-20-10-8-6-2/h11-18,21-23H,5-10,19-20H2,1-4H3/b15-11+,16-12+
InChIKeyCUPAQZUQTPJOCI-JOBJLJCHSA-N
MW505.66 g/mol
LogP8.17
Rot. Bonds16

About 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole

3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole (PubChem CID 46947065) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole
PubChem CID46947065
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole
SMILESCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCC)c(OC)c3)on2)cc1OC
InChIInChI=1S/C31H39NO5/c1-5-7-9-19-35-28-17-13-24(21-30(28)33-3)11-15-26-23-27(37-32-26)16-12-25-14-18-29(31(22-25)34-4)36-20-10-8-6-2/h11-18,21-23H,5-10,19-20H2,1-4H3/b15-11+,16-12+
InChIKeyCUPAQZUQTPJOCI-JOBJLJCHSA-N
XLogP8.17
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,2-oxazole
CID 46947067
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
[4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate
CID 135894710
1-(8-iodooctoxy)-4-[(E)-2-[4-(8-iodooctoxy)-3-methoxyphenyl]ethenyl]-2-methoxybenzene
CID 176915558
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene
CID 141141447
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole
CID 53374537
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
CID 102253343
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole?
The IUPAC name of 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole (CID 46947065) is 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole.
What is the SMILES notation for 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole?
The canonical SMILES for 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole is CCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCC)c(OC)c3)on2)cc1OC.
What is the InChIKey of 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole?
The InChIKey is CUPAQZUQTPJOCI-JOBJLJCHSA-N. The full InChI is InChI=1S/C31H39NO5/c1-5-7-9-19-35-28-17-13-24(21-30(28)33-3)11-15-26-23-27(37-32-26)16-12-25-14-18-29(31(22-25)34-4)36-20-10-8-6-2/h11-18,21-23H,5-10,19-20H2,1-4H3/b15-11+,16-12+.
What are the key properties of 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole?
3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole has a molecular weight of 505.66 g/mol, XLogP of 8.17, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole is sourced from PubChem (CID 46947065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).