tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate

C25H29F2IO5 — CID 58146034

IUPACtert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1c(Cc2ccc(I)cc2F)cc(F)cc1OCC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C25H29F2IO5/c1-24(2,3)33-23(29)22-16(10-15-6-7-18(28)13-20(15)27)11-17(26)12-21(22)30-9-8-19-14-31-25(4,5)32-19/h6-7,11-13,19H,8-10,14H2,1-5H3/t19-/m1/s1
InChIKeyZFXBAADPQWLUFR-LJQANCHMSA-N
MW574.40 g/mol
LogP6.04
Rot. Bonds7

About tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate

tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate (PubChem CID 58146034) has the molecular formula C25H29F2IO5 and a molecular weight of 574.40 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate
PubChem CID58146034
Molecular FormulaC25H29F2IO5
Molecular Weight574.40 g/mol
Exact Mass574.10
IUPAC Nametert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1c(Cc2ccc(I)cc2F)cc(F)cc1OCC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C25H29F2IO5/c1-24(2,3)33-23(29)22-16(10-15-6-7-18(28)13-20(15)27)11-17(26)12-21(22)30-9-8-19-14-31-25(4,5)32-19/h6-7,11-13,19H,8-10,14H2,1-5H3/t19-/m1/s1
InChIKeyZFXBAADPQWLUFR-LJQANCHMSA-N
XLogP6.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.40
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196893
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 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 58146021
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate
CID 58146060
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
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(pyrrolidin-3-ylmethoxy)benzamide
CID 58196953
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
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
CID 58146014
[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate
CID 58145904
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(5-oxo-6-phenylhexoxy)benzamide
CID 58146047
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid;methane;hydrochloride
CID 159517271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate?
The IUPAC name of 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) is tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate.
What is the SMILES notation for tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate?
The canonical SMILES for tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate is CC(C)(C)OC(=O)c1c(Cc2ccc(I)cc2F)cc(F)cc1OCC[C@@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate?
The InChIKey is ZFXBAADPQWLUFR-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29F2IO5/c1-24(2,3)33-23(29)22-16(10-15-6-7-18(28)13-20(15)27)11-17(26)12-21(22)30-9-8-19-14-31-25(4,5)32-19/h6-7,11-13,19H,8-10,14H2,1-5H3/t19-/m1/s1.
What are the key properties of tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate?
tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate has a molecular weight of 574.40 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate is sourced from PubChem (CID 58146034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).