1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene

C20H18FO2P — CID 3082705

IUPAC1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
SMILESCP(=O)(F)OCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18FO2P/c1-24(21,22)23-13-3-6-14-7-8-17-10-9-15-4-2-5-16-11-12-18(14)20(17)19(15)16/h2,4-5,7-12H,3,6,13H2,1H3
InChIKeyARQZZHQIJJMAQX-UHFFFAOYSA-N
MW340.33 g/mol
LogP6.33
Rot. Bonds5

About 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene

1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene (PubChem CID 3082705) has the molecular formula C20H18FO2P and a molecular weight of 340.33 g/mol. Its IUPAC name is 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene.

Molecular Properties

Compound Name1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
PubChem CID3082705
Molecular FormulaC20H18FO2P
Molecular Weight340.33 g/mol
Exact Mass340.10
IUPAC Name1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene
SMILESCP(=O)(F)OCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18FO2P/c1-24(21,22)23-13-3-6-14-7-8-17-10-9-15-4-2-5-16-11-12-18(14)20(17)19(15)16/h2,4-5,7-12H,3,6,13H2,1H3
InChIKeyARQZZHQIJJMAQX-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-Pyrenebutanol
CID 2762672
2-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]naphthalene
CID 70695905
1-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]naphthalene
CID 70695906
9-[2,2-Bis(diethoxyphosphoryl)ethenyl]anthracene
CID 130362615
Ether, bis(2-naphthylethyl)
CID 45455
Diethyl 2-(naphthalen-1-yl)ethyl phosphite
CID 116075
4-(1-Pyrenyl)butyl methylphosphonofluoridate
CID 125653
Tetraethyl (anthracene-9,10-diylbis(methylene))bis(phosphonate)
CID 16116648
Phosphonic acid, (2-naphthalenylmethyl)-, diethyl ester
CID 11097857
2-[Di(propan-2-yloxy)phosphoryl-fluoromethyl]naphthalene
CID 11823502
2-[Diethoxyphosphoryl(fluoro)methyl]naphthalene
CID 57382402
2-[(E)-2-diethoxyphosphorylethenyl]naphthalene
CID 10637221

Frequently Asked Questions

What is the IUPAC name of 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene?
The IUPAC name of 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene (CID 3082705) is 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene.
What is the SMILES notation for 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene?
The canonical SMILES for 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene is CP(=O)(F)OCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene?
The InChIKey is ARQZZHQIJJMAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FO2P/c1-24(21,22)23-13-3-6-14-7-8-17-10-9-15-4-2-5-16-11-12-18(14)20(17)19(15)16/h2,4-5,7-12H,3,6,13H2,1H3.
What are the key properties of 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene?
1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene has a molecular weight of 340.33 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[fluoro(methyl)phosphoryl]oxypropyl]pyrene is sourced from PubChem (CID 3082705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).