dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate

C26H28O6 — CID 101051677

IUPACdimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate
SMILESC=C(/C=C1\CC(C(=O)OC)(C(=O)OC)Cc2ccccc21)CC(O)c1ccc(OC)cc1
InChIInChI=1S/C26H28O6/c1-17(14-23(27)18-9-11-21(30-2)12-10-18)13-20-16-26(24(28)31-3,25(29)32-4)15-19-7-5-6-8-22(19)20/h5-13,23,27H,1,14-16H2,2-4H3/b20-13+
InChIKeyYKHMSDNWFIGSDE-DEDYPNTBSA-N
MW436.50 g/mol
LogP4.04
Rot. Bonds7

About dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate

dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate (PubChem CID 101051677) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate
PubChem CID101051677
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Namedimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate
SMILESC=C(/C=C1\CC(C(=O)OC)(C(=O)OC)Cc2ccccc21)CC(O)c1ccc(OC)cc1
InChIInChI=1S/C26H28O6/c1-17(14-23(27)18-9-11-21(30-2)12-10-18)13-20-16-26(24(28)31-3,25(29)32-4)15-19-7-5-6-8-22(19)20/h5-13,23,27H,1,14-16H2,2-4H3/b20-13+
InChIKeyYKHMSDNWFIGSDE-DEDYPNTBSA-N
XLogP4.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate (CID 101051677) is dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate is C=C(/C=C1\CC(C(=O)OC)(C(=O)OC)Cc2ccccc21)CC(O)c1ccc(OC)cc1.
What is the InChIKey of dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate?
The InChIKey is YKHMSDNWFIGSDE-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H28O6/c1-17(14-23(27)18-9-11-21(30-2)12-10-18)13-20-16-26(24(28)31-3,25(29)32-4)15-19-7-5-6-8-22(19)20/h5-13,23,27H,1,14-16H2,2-4H3/b20-13+.
What are the key properties of dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate?
dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate has a molecular weight of 436.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4E)-4-[4-hydroxy-4-(4-methoxyphenyl)-2-methylidenebutylidene]-1,3-dihydronaphthalene-2,2-dicarboxylate is sourced from PubChem (CID 101051677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).