1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate

C29H49FNO5P — CID 175428227

IUPAC1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(COCc1ccc(C#N)cc1F)OP(=O)(O)O
InChIInChI=1S/C29H49FNO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36-37(32,33)34)25-35-24-27-21-20-26(23-31)22-29(27)30/h20-22,28H,2-19,24-25H2,1H3,(H2,32,33,34)
InChIKeySRBGRGRLYDIERU-UHFFFAOYSA-N
MW541.69 g/mol
LogP8.73
Rot. Bonds24

About 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate

1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate (PubChem CID 175428227) has the molecular formula C29H49FNO5P and a molecular weight of 541.69 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate
PubChem CID175428227
Molecular FormulaC29H49FNO5P
Molecular Weight541.69 g/mol
Exact Mass541.33
IUPAC Name1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(COCc1ccc(C#N)cc1F)OP(=O)(O)O
InChIInChI=1S/C29H49FNO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36-37(32,33)34)25-35-24-27-21-20-26(23-31)22-29(27)30/h20-22,28H,2-19,24-25H2,1H3,(H2,32,33,34)
InChIKeySRBGRGRLYDIERU-UHFFFAOYSA-N
XLogP8.73
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
CID 43128128
[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
CID 175858565
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
[(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 175428215
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149
1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
CID 122612198
1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
CID 122613122
1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
CID 122613231
4-(difluoromethoxymethyl)-3-fluorobenzonitrile
CID 163276095

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate (CID 175428227) is 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCCC(COCc1ccc(C#N)cc1F)OP(=O)(O)O.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate?
The InChIKey is SRBGRGRLYDIERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49FNO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36-37(32,33)34)25-35-24-27-21-20-26(23-31)22-29(27)30/h20-22,28H,2-19,24-25H2,1H3,(H2,32,33,34).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate?
1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate has a molecular weight of 541.69 g/mol, XLogP of 8.73, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methoxy]henicosan-2-yl dihydrogen phosphate is sourced from PubChem (CID 175428227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).