3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid

C21H24O5 — CID 53374262

IUPAC3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cccc(/C=C/c2ccc(OC)c(OCC(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C21H24O5/c1-21(2,20(22)23)14-26-19-13-16(10-11-18(19)25-4)9-8-15-6-5-7-17(12-15)24-3/h5-13H,14H2,1-4H3,(H,22,23)/b9-8+
InChIKeyPQQGVZRHDNIZFJ-CMDGGOBGSA-N
MW356.42 g/mol
LogP4.36
Rot. Bonds8

About 3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid

3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 53374262) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID53374262
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1cccc(/C=C/c2ccc(OC)c(OCC(C)(C)C(=O)O)c2)c1
InChIInChI=1S/C21H24O5/c1-21(2,20(22)23)14-26-19-13-16(10-11-18(19)25-4)9-8-15-6-5-7-17(12-15)24-3/h5-13H,14H2,1-4H3,(H,22,23)/b9-8+
InChIKeyPQQGVZRHDNIZFJ-CMDGGOBGSA-N
XLogP4.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.36
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-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid (CID 53374262) is 3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid is COc1cccc(/C=C/c2ccc(OC)c(OCC(C)(C)C(=O)O)c2)c1.
What is the InChIKey of 3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is PQQGVZRHDNIZFJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H24O5/c1-21(2,20(22)23)14-26-19-13-16(10-11-18(19)25-4)9-8-15-6-5-7-17(12-15)24-3/h5-13H,14H2,1-4H3,(H,22,23)/b9-8+.
What are the key properties of 3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 356.42 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 53374262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).