[5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate

C21H24FO8P — CID 87975005

IUPAC[5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate
SMILESCOc1ccc(OC)c(C(=O)C2CCCCC2c2ccc(F)c(OOP(=O)(O)O)c2)c1
InChIInChI=1S/C21H24FO8P/c1-27-14-8-10-19(28-2)17(12-14)21(23)16-6-4-3-5-15(16)13-7-9-18(22)20(11-13)29-30-31(24,25)26/h7-12,15-16H,3-6H2,1-2H3,(H2,24,25,26)
InChIKeyDTXOFLIKSHVFED-UHFFFAOYSA-N
MW454.39 g/mol
LogP4.40
Rot. Bonds8

About [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate

[5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate (PubChem CID 87975005) has the molecular formula C21H24FO8P and a molecular weight of 454.39 g/mol. Its IUPAC name is [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate
PubChem CID87975005
Molecular FormulaC21H24FO8P
Molecular Weight454.39 g/mol
Exact Mass454.12
IUPAC Name[5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate
SMILESCOc1ccc(OC)c(C(=O)C2CCCCC2c2ccc(F)c(OOP(=O)(O)O)c2)c1
InChIInChI=1S/C21H24FO8P/c1-27-14-8-10-19(28-2)17(12-14)21(23)16-6-4-3-5-15(16)13-7-9-18(22)20(11-13)29-30-31(24,25)26/h7-12,15-16H,3-6H2,1-2H3,(H2,24,25,26)
InChIKeyDTXOFLIKSHVFED-UHFFFAOYSA-N
XLogP4.40
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethoxyphenyl)-[2-(4-fluoro-3-hydroxyphenyl)cyclopropyl]methanone
CID 22491220
2-(3-fluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 81009100
(2,5-dimethoxyphenyl)-[2-(3-hydroxy-4-methylphenyl)-5-methoxycyclohexyl]methanone
CID 22491293
2-(2,5-dimethoxybenzoyl)cyclopropane-1-carboxylic acid
CID 116918493
(2,5-dimethoxyphenyl)-(oxiran-2-yl)methanone
CID 116826400
2-bicyclo[2.2.1]heptanyl-(2,5-dimethoxyphenyl)methanone
CID 61364147
cyclohexyl-(2,5-dimethoxyphenyl)methanone;cyclohexyl-(2-hydroxy-5-methoxyphenyl)methanone
CID 68924260
[2-(aminomethyl)cyclohexyl]-(5-fluoro-2-methoxyphenyl)methanone
CID 116584688
[2-(aminomethyl)cyclohexyl]-(2-fluoro-4-methoxyphenyl)methanone
CID 103397138
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
N-cyclohexyl-2,5-dimethoxybenzamide
CID 8573659
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate?
The IUPAC name of [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate (CID 87975005) is [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate.
What is the SMILES notation for [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate?
The canonical SMILES for [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate is COc1ccc(OC)c(C(=O)C2CCCCC2c2ccc(F)c(OOP(=O)(O)O)c2)c1.
What is the InChIKey of [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate?
The InChIKey is DTXOFLIKSHVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FO8P/c1-27-14-8-10-19(28-2)17(12-14)21(23)16-6-4-3-5-15(16)13-7-9-18(22)20(11-13)29-30-31(24,25)26/h7-12,15-16H,3-6H2,1-2H3,(H2,24,25,26).
What are the key properties of [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate?
[5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate has a molecular weight of 454.39 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,5-dimethoxybenzoyl)cyclohexyl]-2-fluorophenoxy] dihydrogen phosphate is sourced from PubChem (CID 87975005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).