[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C25H24O5 — CID 7228513

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H24O5/c26-22-14-21(24(28)20-9-5-4-8-19(20)22)25(29)30-15-23(27)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h4-5,8-14,16,26,28H,1-3,6-7,15H2
InChIKeyGZOZQEQMNCWPER-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.34
Rot. Bonds5

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228513) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228513
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C25H24O5/c26-22-14-21(24(28)20-9-5-4-8-19(20)22)25(29)30-15-23(27)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h4-5,8-14,16,26,28H,1-3,6-7,15H2
InChIKeyGZOZQEQMNCWPER-UHFFFAOYSA-N
XLogP5.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7042563
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18289518
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 1280548
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 4516242
[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
CID 25036126
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228533
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228522
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228513) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1cc(O)c2ccccc2c1O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is GZOZQEQMNCWPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c26-22-14-21(24(28)20-9-5-4-8-19(20)22)25(29)30-15-23(27)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h4-5,8-14,16,26,28H,1-3,6-7,15H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).