1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione

C24H21IO5 — CID 129073286

IUPAC1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione
SMILESCC1(c2ccccc2)OC(=O)CC(=O)O1.Ic1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C13H11IO.C11H10O4/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;1-11(8-5-3-2-4-6-8)14-9(12)7-10(13)15-11/h1-9H,10H2;2-6H,7H2,1H3
InChIKeyRFBDBHXVWSNBOF-UHFFFAOYSA-N
MW516.33 g/mol
LogP5.22
Rot. Bonds4

About 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione

1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 129073286) has the molecular formula C24H21IO5 and a molecular weight of 516.33 g/mol. Its IUPAC name is 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID129073286
Molecular FormulaC24H21IO5
Molecular Weight516.33 g/mol
Exact Mass516.04
IUPAC Name1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione
SMILESCC1(c2ccccc2)OC(=O)CC(=O)O1.Ic1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C13H11IO.C11H10O4/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;1-11(8-5-3-2-4-6-8)14-9(12)7-10(13)15-11/h1-9H,10H2;2-6H,7H2,1H3
InChIKeyRFBDBHXVWSNBOF-UHFFFAOYSA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.33
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-6-(4-phenylmethoxyphenyl)oxane-2,5-dione
CID 15054377
1,5-dioxaspiro[5.5]undecane-2,4-dione;1-iodo-2-phenylmethoxybenzene
CID 129073295
CID 101083627
CID 101083627
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
(5R)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11066450
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11808654
4-(4-methoxyphenyl)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
CID 59354781
4-bromo-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
CID 59354846
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
1-phenylmethoxy-4-propoxybenzene
CID 10728874
3-hydroxy-4-(4-phenylmethoxyphenyl)-2H-furan-5-one
CID 67894059
(4-phenylmethoxyphenyl) hypobromite
CID 151898979

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione (CID 129073286) is 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione is CC1(c2ccccc2)OC(=O)CC(=O)O1.Ic1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is RFBDBHXVWSNBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO.C11H10O4/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;1-11(8-5-3-2-4-6-8)14-9(12)7-10(13)15-11/h1-9H,10H2;2-6H,7H2,1H3.
What are the key properties of 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione?
1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 516.33 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-phenylmethoxybenzene;2-methyl-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 129073286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).