2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide

C21H22F2INO4 — CID 58196893

IUPAC2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
SMILESCC1(C)OCC(CCOc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)O1
InChIInChI=1S/C21H22F2INO4/c1-21(2)28-11-16(29-21)5-6-27-18-9-14(22)8-13(19(18)20(25)26)7-12-3-4-15(24)10-17(12)23/h3-4,8-10,16H,5-7,11H2,1-2H3,(H2,25,26)
InChIKeyDVRYCCOBDXQFLE-UHFFFAOYSA-N
MW517.31 g/mol
LogP4.18
Rot. Bonds7

About 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide

2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide (PubChem CID 58196893) has the molecular formula C21H22F2INO4 and a molecular weight of 517.31 g/mol. Its IUPAC name is 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
PubChem CID58196893
Molecular FormulaC21H22F2INO4
Molecular Weight517.31 g/mol
Exact Mass517.06
IUPAC Name2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
SMILESCC1(C)OCC(CCOc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)O1
InChIInChI=1S/C21H22F2INO4/c1-21(2)28-11-16(29-21)5-6-27-18-9-14(22)8-13(19(18)20(25)26)7-12-3-4-15(24)10-17(12)23/h3-4,8-10,16H,5-7,11H2,1-2H3,(H2,25,26)
InChIKeyDVRYCCOBDXQFLE-UHFFFAOYSA-N
XLogP4.18
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate
CID 58146034
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
CID 58145897
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide
CID 58196953
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
CID 58146014
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(5-oxo-6-phenylhexoxy)benzamide
CID 58146047
[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate
CID 58145904
tert-butyl (2S)-2-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145941
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145869
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate
CID 58146060
2-[(5-amino-3-pyridinyl)oxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58146028
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-6-oxo-3-pyridinyl]ethanesulfonamide
CID 58259937
N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 159528212

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide?
The IUPAC name of 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide (CID 58196893) is 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide.
What is the SMILES notation for 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide?
The canonical SMILES for 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide is CC1(C)OCC(CCOc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)O1.
What is the InChIKey of 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide?
The InChIKey is DVRYCCOBDXQFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2INO4/c1-21(2)28-11-16(29-21)5-6-27-18-9-14(22)8-13(19(18)20(25)26)7-12-3-4-15(24)10-17(12)23/h3-4,8-10,16H,5-7,11H2,1-2H3,(H2,25,26).
What are the key properties of 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide?
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide has a molecular weight of 517.31 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide is sourced from PubChem (CID 58196893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).