[4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate

C23H21NO6 — CID 135894710

IUPAC[4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(OC(C)=O)c(OC)c3)no2)ccc1O
InChIInChI=1S/C23H21NO6/c1-15(25)29-21-11-7-16(13-23(21)28-3)4-8-18-14-19(30-24-18)9-5-17-6-10-20(26)22(12-17)27-2/h4-14,26H,1-3H3/b8-4+,9-5+
InChIKeyUZIKCIZSJNENMR-KBXRYBNXSA-N
MW407.42 g/mol
LogP4.66
Rot. Bonds7

About [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate

[4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate (PubChem CID 135894710) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate
PubChem CID135894710
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name[4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/c2cc(/C=C/c3ccc(OC(C)=O)c(OC)c3)no2)ccc1O
InChIInChI=1S/C23H21NO6/c1-15(25)29-21-11-7-16(13-23(21)28-3)4-8-18-14-19(30-24-18)9-5-17-6-10-20(26)22(12-17)27-2/h4-14,26H,1-3H3/b8-4+,9-5+
InChIKeyUZIKCIZSJNENMR-KBXRYBNXSA-N
XLogP4.66
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-5-yl]ethenyl]-2-methoxyphenol
CID 135923992
3,5-bis[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,2-oxazole
CID 46947067
3,5-bis[(E)-2-(3-methoxy-4-pentoxyphenyl)ethenyl]-1,2-oxazole
CID 46947065
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate
CID 162879298
3,4-dihydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one
CID 155758617
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
[2-[(E)-2-(3-acetyloxy-4-methoxyphenyl)ethenyl]quinolin-8-yl] acetate
CID 7135843
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate (CID 135894710) is [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate is COc1cc(/C=C/c2cc(/C=C/c3ccc(OC(C)=O)c(OC)c3)no2)ccc1O.
What is the InChIKey of [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate?
The InChIKey is UZIKCIZSJNENMR-KBXRYBNXSA-N. The full InChI is InChI=1S/C23H21NO6/c1-15(25)29-21-11-7-16(13-23(21)28-3)4-8-18-14-19(30-24-18)9-5-17-6-10-20(26)22(12-17)27-2/h4-14,26H,1-3H3/b8-4+,9-5+.
What are the key properties of [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate?
[4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate has a molecular weight of 407.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,2-oxazol-3-yl]ethenyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 135894710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).