(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate

C34H54ClO6P — CID 163503630

IUPAC(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)Oc1ccccc1Cl)OCc1ccccc1
InChIInChI=1S/C34H54ClO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-38-29-32(39-28-31-23-18-17-19-24-31)30-40-42(36,37)41-34-26-21-20-25-33(34)35/h17-21,23-26,32H,2-16,22,27-30H2,1H3,(H,36,37)/t32-/m1/s1
InChIKeyKJMDJXOLNJGFGU-JGCGQSQUSA-N
MW625.23 g/mol
LogP10.70
Rot. Bonds27

About (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate

(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate (PubChem CID 163503630) has the molecular formula C34H54ClO6P and a molecular weight of 625.23 g/mol. Its IUPAC name is (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
PubChem CID163503630
Molecular FormulaC34H54ClO6P
Molecular Weight625.23 g/mol
Exact Mass624.33
IUPAC Name(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)Oc1ccccc1Cl)OCc1ccccc1
InChIInChI=1S/C34H54ClO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-38-29-32(39-28-31-23-18-17-19-24-31)30-40-42(36,37)41-34-26-21-20-25-33(34)35/h17-21,23-26,32H,2-16,22,27-30H2,1H3,(H,36,37)/t32-/m1/s1
InChIKeyKJMDJXOLNJGFGU-JGCGQSQUSA-N
XLogP10.70
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.23
LogP ≤ 510.70
H-Bond Donors ≤ 51
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

(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
CID 10741527
dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
CID 176910552
(2-ethoxy-3-hexadecoxypropyl) [2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743830
(2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate
CID 175858560
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate
CID 172763813
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293
[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate?
The IUPAC name of (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate (CID 163503630) is (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate.
What is the SMILES notation for (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate?
The canonical SMILES for (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)Oc1ccccc1Cl)OCc1ccccc1.
What is the InChIKey of (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate?
The InChIKey is KJMDJXOLNJGFGU-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H54ClO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-38-29-32(39-28-31-23-18-17-19-24-31)30-40-42(36,37)41-34-26-21-20-25-33(34)35/h17-21,23-26,32H,2-16,22,27-30H2,1H3,(H,36,37)/t32-/m1/s1.
What are the key properties of (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate?
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate has a molecular weight of 625.23 g/mol, XLogP of 10.70, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163503630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).