3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione

C27H27F3O6 — CID 91528242

IUPAC3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione
SMILESO=C(c1ccc(C(F)(F)F)cc1COCCOCOCc1ccccc1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C27H27F3O6/c28-27(29,30)21-8-9-22(26(33)23-24(31)18-6-7-19(12-18)25(23)32)20(13-21)15-34-10-11-35-16-36-14-17-4-2-1-3-5-17/h1-5,8-9,13,18-19,23H,6-7,10-12,14-16H2
InChIKeyMWMBSOCWKFERFQ-UHFFFAOYSA-N
MW504.50 g/mol
LogP4.78
Rot. Bonds11

About 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione

3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91528242) has the molecular formula C27H27F3O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID91528242
Molecular FormulaC27H27F3O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione
SMILESO=C(c1ccc(C(F)(F)F)cc1COCCOCOCc1ccccc1)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C27H27F3O6/c28-27(29,30)21-8-9-22(26(33)23-24(31)18-6-7-19(12-18)25(23)32)20(13-21)15-34-10-11-35-16-36-14-17-4-2-1-3-5-17/h1-5,8-9,13,18-19,23H,6-7,10-12,14-16H2
InChIKeyMWMBSOCWKFERFQ-UHFFFAOYSA-N
XLogP4.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one
CID 91539032
3-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59428277
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylmethoxyethanone
CID 146009826
2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide
CID 11587867
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylethanone
CID 146009822
2-(trifluoromethoxy)ethoxymethylbenzene
CID 154682514
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
4-fluoro-2-(phenylmethoxymethyl)benzoic acid
CID 107908401
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 41365851
2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione
CID 20749441

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione (CID 91528242) is 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione is O=C(c1ccc(C(F)(F)F)cc1COCCOCOCc1ccccc1)C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is MWMBSOCWKFERFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O6/c28-27(29,30)21-8-9-22(26(33)23-24(31)18-6-7-19(12-18)25(23)32)20(13-21)15-34-10-11-35-16-36-14-17-4-2-1-3-5-17/h1-5,8-9,13,18-19,23H,6-7,10-12,14-16H2.
What are the key properties of 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione?
3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 504.50 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91528242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).