2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone

C22H30O9P2 — CID 21312878

IUPAC2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone
SMILESCOP(=O)(CCOC(OCCP(=O)(OC)OC)(C(=O)c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C22H30O9P2/c1-26-32(24,27-2)17-15-30-22(20-13-9-6-10-14-20,21(23)19-11-7-5-8-12-19)31-16-18-33(25,28-3)29-4/h5-14H,15-18H2,1-4H3
InChIKeyFNQBVVQOIVIPMH-UHFFFAOYSA-N
MW500.42 g/mol
LogP4.73
Rot. Bonds15

About 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone

2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone (PubChem CID 21312878) has the molecular formula C22H30O9P2 and a molecular weight of 500.42 g/mol. Its IUPAC name is 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone.

Molecular Properties

Compound Name2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone
PubChem CID21312878
Molecular FormulaC22H30O9P2
Molecular Weight500.42 g/mol
Exact Mass500.14
IUPAC Name2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone
SMILESCOP(=O)(CCOC(OCCP(=O)(OC)OC)(C(=O)c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C22H30O9P2/c1-26-32(24,27-2)17-15-30-22(20-13-9-6-10-14-20,21(23)19-11-7-5-8-12-19)31-16-18-33(25,28-3)29-4/h5-14H,15-18H2,1-4H3
InChIKeyFNQBVVQOIVIPMH-UHFFFAOYSA-N
XLogP4.73
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(2-methoxyethoxy)-1,2-diphenylethanone
CID 14762562
2-dimethoxyphosphorylethyl benzoate
CID 174516392
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
2,2-bis[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-1,2-diphenylethanone
CID 54008657
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
2,2-di(butan-2-yloxy)-1,2-diphenylethanone
CID 19035365
2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid
CID 88598506
2-(aminomethoxy)-2-methoxy-1-(4-methoxyphenyl)-2-phenylethanone
CID 139805914
1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
CID 15697899
2-chloro-1,2,2-triphenylethanone
CID 11301235
2,2-bis(2-hydroxy-3-prop-2-enoxypropoxy)-1,2-diphenylethanone
CID 15156922
methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate
CID 12938764

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone?
The IUPAC name of 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone (CID 21312878) is 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone.
What is the SMILES notation for 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone?
The canonical SMILES for 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone is COP(=O)(CCOC(OCCP(=O)(OC)OC)(C(=O)c1ccccc1)c1ccccc1)OC.
What is the InChIKey of 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone?
The InChIKey is FNQBVVQOIVIPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O9P2/c1-26-32(24,27-2)17-15-30-22(20-13-9-6-10-14-20,21(23)19-11-7-5-8-12-19)31-16-18-33(25,28-3)29-4/h5-14H,15-18H2,1-4H3.
What are the key properties of 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone?
2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone has a molecular weight of 500.42 g/mol, XLogP of 4.73, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-dimethoxyphosphorylethoxy)-1,2-diphenylethanone is sourced from PubChem (CID 21312878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).