4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid

C23H22O6 — CID 87721756

IUPAC4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid
SMILESC=CCc1ccc(OC(=O)CCC(=O)O)c(-c2cccc(CC=C)c2OC=O)c1
InChIInChI=1S/C23H22O6/c1-3-6-16-10-11-20(29-22(27)13-12-21(25)26)19(14-16)18-9-5-8-17(7-4-2)23(18)28-15-24/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,25,26)
InChIKeySRRABFZAKNUXLM-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.12
Rot. Bonds11

About 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid

4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid (PubChem CID 87721756) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid
PubChem CID87721756
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid
SMILESC=CCc1ccc(OC(=O)CCC(=O)O)c(-c2cccc(CC=C)c2OC=O)c1
InChIInChI=1S/C23H22O6/c1-3-6-16-10-11-20(29-22(27)13-12-21(25)26)19(14-16)18-9-5-8-17(7-4-2)23(18)28-15-24/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,25,26)
InChIKeySRRABFZAKNUXLM-UHFFFAOYSA-N
XLogP4.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid (CID 87721756) is 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid is C=CCc1ccc(OC(=O)CCC(=O)O)c(-c2cccc(CC=C)c2OC=O)c1.
What is the InChIKey of 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid?
The InChIKey is SRRABFZAKNUXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-3-6-16-10-11-20(29-22(27)13-12-21(25)26)19(14-16)18-9-5-8-17(7-4-2)23(18)28-15-24/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,25,26).
What are the key properties of 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid?
4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid has a molecular weight of 394.42 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-formyloxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 87721756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).