2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate

C21H19F2O6- — CID 156684900

IUPAC2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C21H20F2O6/c1-20(2,3)29-18(25)15-12-8-7-11-14(15)17(24)28-16(21(22,23)19(26)27)13-9-5-4-6-10-13/h4-12,16H,1-3H3,(H,26,27)/p-1
InChIKeyFSGUOBNAILZGEZ-UHFFFAOYSA-M
MW405.37 g/mol
LogP2.93
Rot. Bonds6

About 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate

2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate (PubChem CID 156684900) has the molecular formula C21H19F2O6- and a molecular weight of 405.37 g/mol. Its IUPAC name is 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate
PubChem CID156684900
Molecular FormulaC21H19F2O6-
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C21H20F2O6/c1-20(2,3)29-18(25)15-12-8-7-11-14(15)17(24)28-16(21(22,23)19(26)27)13-9-5-4-6-10-13/h4-12,16H,1-3H3,(H,26,27)/p-1
InChIKeyFSGUOBNAILZGEZ-UHFFFAOYSA-M
XLogP2.93
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate
CID 162452274
2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate
CID 162452074
tert-butyl 2-fluorosulfanylbenzoate
CID 175320456
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid
CID 156523244
tert-butyl 2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 166453104
bis[1,2,2,2-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]ethyl] benzene-1,2-dicarboxylate
CID 87268876
tert-butyl 2-(1,1-dibromo-3-ethoxy-1-fluoro-3-oxopropan-2-yl)benzoate
CID 54115982

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate?
The IUPAC name of 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate (CID 156684900) is 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate?
The canonical SMILES for 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate is CC(C)(C)OC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate?
The InChIKey is FSGUOBNAILZGEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20F2O6/c1-20(2,3)29-18(25)15-12-8-7-11-14(15)17(24)28-16(21(22,23)19(26)27)13-9-5-4-6-10-13/h4-12,16H,1-3H3,(H,26,27)/p-1.
What are the key properties of 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate?
2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate has a molecular weight of 405.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 156684900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).