dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C25H27FO8 — CID 17383205

IUPACdimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H27FO8/c1-25(30)12-17(27)21(23(28)32-3)20(22(25)24(29)33-4)15-7-10-18(19(11-15)31-2)34-13-14-5-8-16(26)9-6-14/h5-11,20-22,30H,12-13H2,1-4H3
InChIKeyFBLXYFFRMXQMGN-UHFFFAOYSA-N
MW474.48 g/mol
LogP2.80
Rot. Bonds7

About dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 17383205) has the molecular formula C25H27FO8 and a molecular weight of 474.48 g/mol. Its IUPAC name is dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID17383205
Molecular FormulaC25H27FO8
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC Namedimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C25H27FO8/c1-25(30)12-17(27)21(23(28)32-3)20(22(25)24(29)33-4)15-7-10-18(19(11-15)31-2)34-13-14-5-8-16(26)9-6-14/h5-11,20-22,30H,12-13H2,1-4H3
InChIKeyFBLXYFFRMXQMGN-UHFFFAOYSA-N
XLogP2.80
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3113100
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225234
dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 3727388
dimethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 42563978
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224897
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225248
dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870072
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233596
1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233595
dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2878225

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 17383205) is dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is FBLXYFFRMXQMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO8/c1-25(30)12-17(27)21(23(28)32-3)20(22(25)24(29)33-4)15-7-10-18(19(11-15)31-2)34-13-14-5-8-16(26)9-6-14/h5-11,20-22,30H,12-13H2,1-4H3.
What are the key properties of dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 474.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 17383205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).