diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate

C25H30O7 — CID 50915872

IUPACdiethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C)(c2cc(OC)c(O)c(OC)c2)C1
InChIInChI=1S/C25H30O7/c1-6-31-22(27)25(23(28)32-7-2)14-16-10-8-9-11-18(16)24(3,15-25)17-12-19(29-4)21(26)20(13-17)30-5/h8-13,26H,6-7,14-15H2,1-5H3
InChIKeyXPMHKXUZPJQKGH-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.77
Rot. Bonds7

About diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate

diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate (PubChem CID 50915872) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate
PubChem CID50915872
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Namediethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C)(c2cc(OC)c(O)c(OC)c2)C1
InChIInChI=1S/C25H30O7/c1-6-31-22(27)25(23(28)32-7-2)14-16-10-8-9-11-18(16)24(3,15-25)17-12-19(29-4)21(26)20(13-17)30-5/h8-13,26H,6-7,14-15H2,1-5H3
InChIKeyXPMHKXUZPJQKGH-UHFFFAOYSA-N
XLogP3.77
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate (CID 50915872) is diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C)(c2cc(OC)c(O)c(OC)c2)C1.
What is the InChIKey of diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate?
The InChIKey is XPMHKXUZPJQKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-6-31-22(27)25(23(28)32-7-2)14-16-10-8-9-11-18(16)24(3,15-25)17-12-19(29-4)21(26)20(13-17)30-5/h8-13,26H,6-7,14-15H2,1-5H3.
What are the key properties of diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate?
diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate has a molecular weight of 442.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,3-dihydronaphthalene-2,2-dicarboxylate is sourced from PubChem (CID 50915872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).