4-diethoxyphosphoryl-3,4-dihydrochromen-2-one

C13H17O5P — CID 11150288

IUPAC4-diethoxyphosphoryl-3,4-dihydrochromen-2-one
SMILESCCOP(=O)(OCC)C1CC(=O)Oc2ccccc21
InChIInChI=1S/C13H17O5P/c1-3-16-19(15,17-4-2)12-9-13(14)18-11-8-6-5-7-10(11)12/h5-8,12H,3-4,9H2,1-2H3
InChIKeyXZZQYRAOBVOPIY-UHFFFAOYSA-N
MW284.25 g/mol
LogP3.30
Rot. Bonds5

About 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one

4-diethoxyphosphoryl-3,4-dihydrochromen-2-one (PubChem CID 11150288) has the molecular formula C13H17O5P and a molecular weight of 284.25 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name4-diethoxyphosphoryl-3,4-dihydrochromen-2-one
PubChem CID11150288
Molecular FormulaC13H17O5P
Molecular Weight284.25 g/mol
Exact Mass284.08
IUPAC Name4-diethoxyphosphoryl-3,4-dihydrochromen-2-one
SMILESCCOP(=O)(OCC)C1CC(=O)Oc2ccccc21
InChIInChI=1S/C13H17O5P/c1-3-16-19(15,17-4-2)12-9-13(14)18-11-8-6-5-7-10(11)12/h5-8,12H,3-4,9H2,1-2H3
InChIKeyXZZQYRAOBVOPIY-UHFFFAOYSA-N
XLogP3.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one
CID 102434849
(4R)-6-ethyl-4-phenyl-3,4-dihydrochromen-2-one
CID 822750
ethyl 2-oxo-4,5-dihydro-3H-1-benzoxepine-4-carboxylate
CID 69129023
(2-oxo-3,4-dihydrochromen-4-yl) 2-iodo-2-methylbutanoate
CID 129168523
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
(2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane
CID 101084245
4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one
CID 102279128
4-[2-[2-[2-[(2-oxo-3,4-dihydrochromen-4-yl)sulfanyl]ethoxy]ethoxy]ethylsulfanyl]-3,4-dihydrochromen-2-one
CID 167436354
(4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
CID 53360760
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 101088863
ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
CID 134849802

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one?
The IUPAC name of 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one (CID 11150288) is 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one?
The canonical SMILES for 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one is CCOP(=O)(OCC)C1CC(=O)Oc2ccccc21.
What is the InChIKey of 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one?
The InChIKey is XZZQYRAOBVOPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O5P/c1-3-16-19(15,17-4-2)12-9-13(14)18-11-8-6-5-7-10(11)12/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one?
4-diethoxyphosphoryl-3,4-dihydrochromen-2-one has a molecular weight of 284.25 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 11150288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).