2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate

C28H42BrO6P — CID 15735710

IUPAC2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate
SMILESO=P(O)(OCCBr)OCCCC(CCCCCCCCCOc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H42BrO6P/c29-21-24-35-36(30,31)34-23-14-20-28(33-25-26-15-8-6-9-16-26)19-10-4-2-1-3-5-13-22-32-27-17-11-7-12-18-27/h6-9,11-12,15-18,28H,1-5,10,13-14,19-25H2,(H,30,31)
InChIKeyJCSIJMZWJNALKK-UHFFFAOYSA-N
MW585.52 g/mol
LogP8.08
Rot. Bonds22

About 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate

2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate (PubChem CID 15735710) has the molecular formula C28H42BrO6P and a molecular weight of 585.52 g/mol. Its IUPAC name is 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate.

Molecular Properties

Compound Name2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate
PubChem CID15735710
Molecular FormulaC28H42BrO6P
Molecular Weight585.52 g/mol
Exact Mass584.19
IUPAC Name2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate
SMILESO=P(O)(OCCBr)OCCCC(CCCCCCCCCOc1ccccc1)OCc1ccccc1
InChIInChI=1S/C28H42BrO6P/c29-21-24-35-36(30,31)34-23-14-20-28(33-25-26-15-8-6-9-16-26)19-10-4-2-1-3-5-13-22-32-27-17-11-7-12-18-27/h6-9,11-12,15-18,28H,1-5,10,13-14,19-25H2,(H,30,31)
InChIKeyJCSIJMZWJNALKK-UHFFFAOYSA-N
XLogP8.08
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 7-methyloctyl hydrogen phosphate
CID 19374043
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 15735677
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
(7S)-7,10-bis(phenylmethoxy)decan-1-ol
CID 25269371
bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate
CID 139880754
(3R)-3,7-bis(phenylmethoxy)heptan-1-ol
CID 135025227
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
2-bromoethyl [2-hydroxy-3-(4-tetradecoxyphenyl)propyl] hydrogen phosphate
CID 54505954
4,4-dihydroxybutyl phenyl hydrogen phosphate
CID 175686334
(7S)-7,10-bis(phenylmethoxy)decanal
CID 25269716

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate?
The IUPAC name of 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate (CID 15735710) is 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate.
What is the SMILES notation for 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate?
The canonical SMILES for 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate is O=P(O)(OCCBr)OCCCC(CCCCCCCCCOc1ccccc1)OCc1ccccc1.
What is the InChIKey of 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate?
The InChIKey is JCSIJMZWJNALKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42BrO6P/c29-21-24-35-36(30,31)34-23-14-20-28(33-25-26-15-8-6-9-16-26)19-10-4-2-1-3-5-13-22-32-27-17-11-7-12-18-27/h6-9,11-12,15-18,28H,1-5,10,13-14,19-25H2,(H,30,31).
What are the key properties of 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate?
2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate has a molecular weight of 585.52 g/mol, XLogP of 8.08, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl (13-phenoxy-4-phenylmethoxytridecyl) hydrogen phosphate is sourced from PubChem (CID 15735710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).