1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione

C57H55I3O5 — CID 160961994

IUPAC1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione
SMILESC.CC(I)I.CCI.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)C(Cc1cccc2ccccc12)C(=O)c1ccccc1.OCc1cccc2ccccc12
InChIInChI=1S/C26H20O2.C15H12O2.C11H10O.C2H4I2.C2H5I.CH4/c27-25(20-11-3-1-4-12-20)24(26(28)21-13-5-2-6-14-21)18-22-16-9-15-19-10-7-8-17-23(19)22;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2(3)4;1-2-3;/h1-17,24H,18H2;1-10H,11H2;1-7,12H,8H2;2H,1H3;2H2,1H3;1H4
InChIKeySXCWAMFJFFNNRX-UHFFFAOYSA-N
MW1200.77 g/mol
LogP15.52
Rot. Bonds11

About 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione

1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione (PubChem CID 160961994) has the molecular formula C57H55I3O5 and a molecular weight of 1200.77 g/mol. Its IUPAC name is 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione
PubChem CID160961994
Molecular FormulaC57H55I3O5
Molecular Weight1200.77 g/mol
Exact Mass1200.12
IUPAC Name1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione
SMILESC.CC(I)I.CCI.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)C(Cc1cccc2ccccc12)C(=O)c1ccccc1.OCc1cccc2ccccc12
InChIInChI=1S/C26H20O2.C15H12O2.C11H10O.C2H4I2.C2H5I.CH4/c27-25(20-11-3-1-4-12-20)24(26(28)21-13-5-2-6-14-21)18-22-16-9-15-19-10-7-8-17-23(19)22;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2(3)4;1-2-3;/h1-17,24H,18H2;1-10H,11H2;1-7,12H,8H2;2H,1H3;2H2,1H3;1H4
InChIKeySXCWAMFJFFNNRX-UHFFFAOYSA-N
XLogP15.52
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.77
LogP ≤ 515.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione with MolForge

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Related Compounds

2-naphthalen-1-yl-1-phenylethanone
CID 10900926
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691
ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
CID 10452192
2-methyl-3-naphthalen-1-ylpropane-1,1-diol
CID 20647931
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
1-(3-naphthalen-1-yl-1-oxo-1-phenylpropan-2-yl)oxypyrrolidine-2,5-dione
CID 122383154
3-(2,2-dimethoxyethylamino)-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
CID 23049677
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968

Frequently Asked Questions

What is the IUPAC name of 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione (CID 160961994) is 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione is C.CC(I)I.CCI.O=C(CC(=O)c1ccccc1)c1ccccc1.O=C(c1ccccc1)C(Cc1cccc2ccccc12)C(=O)c1ccccc1.OCc1cccc2ccccc12.
What is the InChIKey of 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione?
The InChIKey is SXCWAMFJFFNNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2.C15H12O2.C11H10O.C2H4I2.C2H5I.CH4/c27-25(20-11-3-1-4-12-20)24(26(28)21-13-5-2-6-14-21)18-22-16-9-15-19-10-7-8-17-23(19)22;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2(3)4;1-2-3;/h1-17,24H,18H2;1-10H,11H2;1-7,12H,8H2;2H,1H3;2H2,1H3;1H4.
What are the key properties of 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione?
1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione has a molecular weight of 1200.77 g/mol, XLogP of 15.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diiodoethane;1,3-diphenylpropane-1,3-dione;iodoethane;methane;naphthalen-1-ylmethanol;2-(naphthalen-1-ylmethyl)-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 160961994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).