acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol

C21H22O7 — CID 71416233

IUPACacetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol
SMILESCC(=O)O.COc1cc(C=Cc2cc(O)c3ccoc3c2)cc(OC)c1OC
InChIInChI=1S/C19H18O5.C2H4O2/c1-21-17-10-13(11-18(22-2)19(17)23-3)5-4-12-8-15(20)14-6-7-24-16(14)9-12;1-2(3)4/h4-11,20H,1-3H3;1H3,(H,3,4)
InChIKeyHXYJZRMEHUKYSC-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.43
Rot. Bonds5

About acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol

acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol (PubChem CID 71416233) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol.

Molecular Properties

Compound Nameacetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol
PubChem CID71416233
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Nameacetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol
SMILESCC(=O)O.COc1cc(C=Cc2cc(O)c3ccoc3c2)cc(OC)c1OC
InChIInChI=1S/C19H18O5.C2H4O2/c1-21-17-10-13(11-18(22-2)19(17)23-3)5-4-12-8-15(20)14-6-7-24-16(14)9-12;1-2(3)4/h4-11,20H,1-3H3;1H3,(H,3,4)
InChIKeyHXYJZRMEHUKYSC-UHFFFAOYSA-N
XLogP4.43
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242
5-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-2,3-dimethoxyphenol
CID 5386528
2-ethyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 139943086
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873128
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
[5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]azanium chloride
CID 44584265
5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 163428609
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
(E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359982
5-[(E)-3-hydroxyprop-1-enyl]-2,3-dimethoxyphenol
CID 14830746

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol?
The IUPAC name of acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol (CID 71416233) is acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol.
What is the SMILES notation for acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol?
The canonical SMILES for acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol is CC(=O)O.COc1cc(C=Cc2cc(O)c3ccoc3c2)cc(OC)c1OC.
What is the InChIKey of acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol?
The InChIKey is HXYJZRMEHUKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5.C2H4O2/c1-21-17-10-13(11-18(22-2)19(17)23-3)5-4-12-8-15(20)14-6-7-24-16(14)9-12;1-2(3)4/h4-11,20H,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol?
acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol has a molecular weight of 386.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol is sourced from PubChem (CID 71416233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).