(2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid

C19H15O5P — CID 151335368

IUPAC(2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid
SMILESCOC(=O)C(c1ccc2ccc3cccc4ccc1c2c34)P(=O)(O)O
InChIInChI=1S/C19H15O5P/c1-24-19(20)18(25(21,22)23)15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10,18H,1H3,(H2,21,22,23)
InChIKeyOJIGNQVRMPTBOJ-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.98
Rot. Bonds3

About (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid

(2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid (PubChem CID 151335368) has the molecular formula C19H15O5P and a molecular weight of 354.30 g/mol. Its IUPAC name is (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid.

Molecular Properties

Compound Name(2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid
PubChem CID151335368
Molecular FormulaC19H15O5P
Molecular Weight354.30 g/mol
Exact Mass354.07
IUPAC Name(2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid
SMILESCOC(=O)C(c1ccc2ccc3cccc4ccc1c2c34)P(=O)(O)O
InChIInChI=1S/C19H15O5P/c1-24-19(20)18(25(21,22)23)15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10,18H,1H3,(H2,21,22,23)
InChIKeyOJIGNQVRMPTBOJ-UHFFFAOYSA-N
XLogP3.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-pyren-1-ylbutan-2-one
CID 129287617
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
(2-propan-2-ylpyren-1-yl)phosphonic acid
CID 150049818
1-pyren-1-ylpropan-1-amine
CID 57432894
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
[fluoro(pyren-1-yl)methyl] hydrogen sulfite
CID 174847179
1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
CID 102523746
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
methyl 2-(pyren-1-ylmethyl)prop-2-enoate
CID 87326387
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid?
The IUPAC name of (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid (CID 151335368) is (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid.
What is the SMILES notation for (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid?
The canonical SMILES for (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid is COC(=O)C(c1ccc2ccc3cccc4ccc1c2c34)P(=O)(O)O.
What is the InChIKey of (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid?
The InChIKey is OJIGNQVRMPTBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15O5P/c1-24-19(20)18(25(21,22)23)15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10,18H,1H3,(H2,21,22,23).
What are the key properties of (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid?
(2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid has a molecular weight of 354.30 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxo-1-pyren-1-ylethyl)phosphonic acid is sourced from PubChem (CID 151335368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).