methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate

C20H23FO7 — CID 143015383

IUPACmethyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate
SMILESCCC/C=C(/F)C(=C=O)C(O)C(O)C/C=C/c1cc(O)cc(O)c1C(=O)OC
InChIInChI=1S/C20H23FO7/c1-3-4-7-15(21)14(11-22)19(26)16(24)8-5-6-12-9-13(23)10-17(25)18(12)20(27)28-2/h5-7,9-10,16,19,23-26H,3-4,8H2,1-2H3/b6-5+,15-7+
InChIKeyFDGFIGYDKDZNJO-CSNJMMPQSA-N
MW394.40 g/mol
LogP2.42
Rot. Bonds9

About methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate

methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate (PubChem CID 143015383) has the molecular formula C20H23FO7 and a molecular weight of 394.40 g/mol. Its IUPAC name is methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate
PubChem CID143015383
Molecular FormulaC20H23FO7
Molecular Weight394.40 g/mol
Exact Mass394.14
IUPAC Namemethyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate
SMILESCCC/C=C(/F)C(=C=O)C(O)C(O)C/C=C/c1cc(O)cc(O)c1C(=O)OC
InChIInChI=1S/C20H23FO7/c1-3-4-7-15(21)14(11-22)19(26)16(24)8-5-6-12-9-13(23)10-17(25)18(12)20(27)28-2/h5-7,9-10,16,19,23-26H,3-4,8H2,1-2H3/b6-5+,15-7+
InChIKeyFDGFIGYDKDZNJO-CSNJMMPQSA-N
XLogP2.42
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate?
The IUPAC name of methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate (CID 143015383) is methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate is CCC/C=C(/F)C(=C=O)C(O)C(O)C/C=C/c1cc(O)cc(O)c1C(=O)OC.
What is the InChIKey of methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate?
The InChIKey is FDGFIGYDKDZNJO-CSNJMMPQSA-N. The full InChI is InChI=1S/C20H23FO7/c1-3-4-7-15(21)14(11-22)19(26)16(24)8-5-6-12-9-13(23)10-17(25)18(12)20(27)28-2/h5-7,9-10,16,19,23-26H,3-4,8H2,1-2H3/b6-5+,15-7+.
What are the key properties of methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate?
methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate has a molecular weight of 394.40 g/mol, XLogP of 2.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 143015383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).