3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate

C23H20F2IO7- — CID 176831552

IUPAC3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESC=Cc1ccc(OCC(=O)Oc2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2I)cc1
InChIInChI=1S/C23H21F2IO7/c1-4-14-5-8-16(9-6-14)31-12-19(27)32-18-10-7-15(11-17(18)26)21(28)33-20(13(2)3)23(24,25)22(29)30/h4-11,13,20H,1,12H2,2-3H3,(H,29,30)/p-1
InChIKeyHQGSIHCASYJWBZ-UHFFFAOYSA-M
MW573.31 g/mol
LogP3.49
Rot. Bonds10

About 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate

3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 176831552) has the molecular formula C23H20F2IO7- and a molecular weight of 573.31 g/mol. Its IUPAC name is 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
PubChem CID176831552
Molecular FormulaC23H20F2IO7-
Molecular Weight573.31 g/mol
Exact Mass573.02
IUPAC Name3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESC=Cc1ccc(OCC(=O)Oc2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2I)cc1
InChIInChI=1S/C23H21F2IO7/c1-4-14-5-8-16(9-6-14)31-12-19(27)32-18-10-7-15(11-17(18)26)21(28)33-20(13(2)3)23(24,25)22(29)30/h4-11,13,20H,1,12H2,2-3H3,(H,29,30)/p-1
InChIKeyHQGSIHCASYJWBZ-UHFFFAOYSA-M
XLogP3.49
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141
2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
CID 155617890
2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate
CID 162452074
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
propyl 2-(4-ethenylphenoxy)acetate
CID 23504150
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 176765857
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
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
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate (CID 176831552) is 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate is C=Cc1ccc(OCC(=O)Oc2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2I)cc1.
What is the InChIKey of 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is HQGSIHCASYJWBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21F2IO7/c1-4-14-5-8-16(9-6-14)31-12-19(27)32-18-10-7-15(11-17(18)26)21(28)33-20(13(2)3)23(24,25)22(29)30/h4-11,13,20H,1,12H2,2-3H3,(H,29,30)/p-1.
What are the key properties of 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate?
3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 573.31 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 176831552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).