[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate

C27H43INO5P-2 — CID 58787917

IUPAC[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(I)cc1
InChIInChI=1S/C27H45INO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(30)29-26(23-34-35(31,32)33)22-24-18-20-25(28)21-19-24/h9-10,18-21,26H,2-8,11-17,22-23H2,1H3,(H,29,30)(H2,31,32,33)/p-2/b10-9-/t26-/m1/s1
InChIKeyMBNZRIPEAYYVTE-RASRKNKNSA-L
MW619.52 g/mol
LogP6.20
Rot. Bonds21

About [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate

[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate (PubChem CID 58787917) has the molecular formula C27H43INO5P-2 and a molecular weight of 619.52 g/mol. Its IUPAC name is [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate.

Molecular Properties

Compound Name[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
PubChem CID58787917
Molecular FormulaC27H43INO5P-2
Molecular Weight619.52 g/mol
Exact Mass619.19
IUPAC Name[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(I)cc1
InChIInChI=1S/C27H45INO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(30)29-26(23-34-35(31,32)33)22-24-18-20-25(28)21-19-24/h9-10,18-21,26H,2-8,11-17,22-23H2,1H3,(H,29,30)(H2,31,32,33)/p-2/b10-9-/t26-/m1/s1
InChIKeyMBNZRIPEAYYVTE-RASRKNKNSA-L
XLogP6.20
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
CID 11342338
[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 58787948
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 11527042
[(2S)-3-(4-chlorophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
CID 70841417
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
CID 171321035
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
CID 11376163
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 58787914
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 11407751
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 58787935

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate?
The IUPAC name of [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate (CID 58787917) is [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate.
What is the SMILES notation for [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate?
The canonical SMILES for [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(I)cc1.
What is the InChIKey of [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate?
The InChIKey is MBNZRIPEAYYVTE-RASRKNKNSA-L. The full InChI is InChI=1S/C27H45INO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(30)29-26(23-34-35(31,32)33)22-24-18-20-25(28)21-19-24/h9-10,18-21,26H,2-8,11-17,22-23H2,1H3,(H,29,30)(H2,31,32,33)/p-2/b10-9-/t26-/m1/s1.
What are the key properties of [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate?
[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate has a molecular weight of 619.52 g/mol, XLogP of 6.20, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate is sourced from PubChem (CID 58787917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).