(2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate

C18H23F2IO4 — CID 156523095

IUPAC(2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate
SMILESCCCOC(=O)C(F)(F)C(OC(=O)c1cc(C)cc(I)c1C)C(C)C
InChIInChI=1S/C18H23F2IO4/c1-6-7-24-17(23)18(19,20)15(10(2)3)25-16(22)13-8-11(4)9-14(21)12(13)5/h8-10,15H,6-7H2,1-5H3
InChIKeyBTZIPLAURUYYSD-UHFFFAOYSA-N
MW468.28 g/mol
LogP4.68
Rot. Bonds7

About (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate

(2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate (PubChem CID 156523095) has the molecular formula C18H23F2IO4 and a molecular weight of 468.28 g/mol. Its IUPAC name is (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate.

Molecular Properties

Compound Name(2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate
PubChem CID156523095
Molecular FormulaC18H23F2IO4
Molecular Weight468.28 g/mol
Exact Mass468.06
IUPAC Name(2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate
SMILESCCCOC(=O)C(F)(F)C(OC(=O)c1cc(C)cc(I)c1C)C(C)C
InChIInChI=1S/C18H23F2IO4/c1-6-7-24-17(23)18(19,20)15(10(2)3)25-16(22)13-8-11(4)9-14(21)12(13)5/h8-10,15H,6-7H2,1-5H3
InChIKeyBTZIPLAURUYYSD-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.28
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
CID 155617916
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141
2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
CID 156523088
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
CID 155617893
2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate
CID 162452226
propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
propan-2-yl 2,6-dimethyl-4-propoxybenzoate
CID 82552444
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676
2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
CID 162771713
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258525

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate?
The IUPAC name of (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate (CID 156523095) is (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate.
What is the SMILES notation for (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate?
The canonical SMILES for (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate is CCCOC(=O)C(F)(F)C(OC(=O)c1cc(C)cc(I)c1C)C(C)C.
What is the InChIKey of (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate?
The InChIKey is BTZIPLAURUYYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2IO4/c1-6-7-24-17(23)18(19,20)15(10(2)3)25-16(22)13-8-11(4)9-14(21)12(13)5/h8-10,15H,6-7H2,1-5H3.
What are the key properties of (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate?
(2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate has a molecular weight of 468.28 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-4-methyl-1-oxo-1-propoxypentan-3-yl) 3-iodo-2,5-dimethylbenzoate is sourced from PubChem (CID 156523095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).