3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid

C20H22O5 — CID 86667874

IUPAC3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
SMILESCOC[C@H](C)Oc1cc(/C=C/c2ccccc2OC)cc(C(=O)O)c1
InChIInChI=1S/C20H22O5/c1-14(13-23-2)25-18-11-15(10-17(12-18)20(21)22)8-9-16-6-4-5-7-19(16)24-3/h4-12,14H,13H2,1-3H3,(H,21,22)/b9-8+/t14-/m0/s1
InChIKeyIANYIQPUBLUYGU-VFNNOXKTSA-N
MW342.39 g/mol
LogP3.98
Rot. Bonds8

About 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid

3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid (PubChem CID 86667874) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
PubChem CID86667874
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
SMILESCOC[C@H](C)Oc1cc(/C=C/c2ccccc2OC)cc(C(=O)O)c1
InChIInChI=1S/C20H22O5/c1-14(13-23-2)25-18-11-15(10-17(12-18)20(21)22)8-9-16-6-4-5-7-19(16)24-3/h4-12,14H,13H2,1-3H3,(H,21,22)/b9-8+/t14-/m0/s1
InChIKeyIANYIQPUBLUYGU-VFNNOXKTSA-N
XLogP3.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid (CID 86667874) is 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid is COC[C@H](C)Oc1cc(/C=C/c2ccccc2OC)cc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The InChIKey is IANYIQPUBLUYGU-VFNNOXKTSA-N. The full InChI is InChI=1S/C20H22O5/c1-14(13-23-2)25-18-11-15(10-17(12-18)20(21)22)8-9-16-6-4-5-7-19(16)24-3/h4-12,14H,13H2,1-3H3,(H,21,22)/b9-8+/t14-/m0/s1.
What are the key properties of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 86667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).