benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate

C28H46FO5P — CID 154643193

IUPACbenzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate
SMILESCCOP(=O)(OCC)/C(F)=C/CCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H46FO5P/c1-3-33-35(31,34-4-2)27(29)23-19-14-12-10-8-6-5-7-9-11-13-15-20-24-28(30)32-25-26-21-17-16-18-22-26/h16-18,21-23H,3-15,19-20,24-25H2,1-2H3/b27-23+
InChIKeyQAZWMNSLCINYLD-SLEBQGDGSA-N
MW512.64 g/mol
LogP9.27
Rot. Bonds22

About benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate

benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate (PubChem CID 154643193) has the molecular formula C28H46FO5P and a molecular weight of 512.64 g/mol. Its IUPAC name is benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate.

Molecular Properties

Compound Namebenzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate
PubChem CID154643193
Molecular FormulaC28H46FO5P
Molecular Weight512.64 g/mol
Exact Mass512.31
IUPAC Namebenzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate
SMILESCCOP(=O)(OCC)/C(F)=C/CCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H46FO5P/c1-3-33-35(31,34-4-2)27(29)23-19-14-12-10-8-6-5-7-9-11-13-15-20-24-28(30)32-25-26-21-17-16-18-22-26/h16-18,21-23H,3-15,19-20,24-25H2,1-2H3/b27-23+
InChIKeyQAZWMNSLCINYLD-SLEBQGDGSA-N
XLogP9.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

benzyl heptadecanoate
CID 522569
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
(E)-ethoxy-oxido-(6-oxo-6-phenylmethoxyhexylidene)phosphanium
CID 174212000
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
benzyl 12-oxotridecanoate
CID 21035822
benzyl 6-phosphonooxyhexanoate
CID 156534469
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl (Z)-hept-5-enoate
CID 163975250
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 5-hydroxypentanoate
CID 19788674

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate?
The IUPAC name of benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate (CID 154643193) is benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate.
What is the SMILES notation for benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate?
The canonical SMILES for benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate is CCOP(=O)(OCC)/C(F)=C/CCCCCCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate?
The InChIKey is QAZWMNSLCINYLD-SLEBQGDGSA-N. The full InChI is InChI=1S/C28H46FO5P/c1-3-33-35(31,34-4-2)27(29)23-19-14-12-10-8-6-5-7-9-11-13-15-20-24-28(30)32-25-26-21-17-16-18-22-26/h16-18,21-23H,3-15,19-20,24-25H2,1-2H3/b27-23+.
What are the key properties of benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate?
benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate has a molecular weight of 512.64 g/mol, XLogP of 9.27, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-17-diethoxyphosphoryl-17-fluoroheptadec-16-enoate is sourced from PubChem (CID 154643193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).