bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate

C56H46O7 — CID 19854989

IUPACbis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate
SMILESO.O=C(c1ccccc1)C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1.O=C(c1ccccc1)C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/2C28H22O3.H2O/c2*29-25(21-13-5-1-6-14-21)27(23-17-9-3-10-18-23)31-28(24-19-11-4-12-20-24)26(30)22-15-7-2-8-16-22;/h2*1-20,27-28H;1H2
InChIKeyBBCWAIMONBSBLF-UHFFFAOYSA-N
MW830.98 g/mol
LogP11.68
Rot. Bonds16

About bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate

bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate (PubChem CID 19854989) has the molecular formula C56H46O7 and a molecular weight of 830.98 g/mol. Its IUPAC name is bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate.

Molecular Properties

Compound Namebis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate
PubChem CID19854989
Molecular FormulaC56H46O7
Molecular Weight830.98 g/mol
Exact Mass830.32
IUPAC Namebis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate
SMILESO.O=C(c1ccccc1)C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1.O=C(c1ccccc1)C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/2C28H22O3.H2O/c2*29-25(21-13-5-1-6-14-21)27(23-17-9-3-10-18-23)31-28(24-19-11-4-12-20-24)26(30)22-15-7-2-8-16-22;/h2*1-20,27-28H;1H2
InChIKeyBBCWAIMONBSBLF-UHFFFAOYSA-N
XLogP11.68
TPSA118.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.98
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-1,2-diphenylethyl) 2,2-diphenylacetate
CID 2935756
2-methoxy-1,2-diphenylethanone;1-phenylethanone
CID 159117865
2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
(2-oxo-1,2-diphenylethyl) 2,2,2-trichloroacetate
CID 101263955
(2S)-2-(2-methylpropoxy)-1,2-diphenylethanone
CID 736037
2-(2-chloroethoxy)-1,2-diphenylethanone
CID 12628444
(2R)-1,2-diphenyl-2-prop-2-enoxyethanone
CID 10912011
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate
CID 91666684
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889

Frequently Asked Questions

What is the IUPAC name of bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate?
The IUPAC name of bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate (CID 19854989) is bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate.
What is the SMILES notation for bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate?
The canonical SMILES for bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate is O.O=C(c1ccccc1)C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1.O=C(c1ccccc1)C(OC(C(=O)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate?
The InChIKey is BBCWAIMONBSBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H22O3.H2O/c2*29-25(21-13-5-1-6-14-21)27(23-17-9-3-10-18-23)31-28(24-19-11-4-12-20-24)26(30)22-15-7-2-8-16-22;/h2*1-20,27-28H;1H2.
What are the key properties of bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate?
bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate has a molecular weight of 830.98 g/mol, XLogP of 11.68, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-oxo-1,2-diphenylethoxy)-1,2-diphenylethanone);hydrate is sourced from PubChem (CID 19854989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).