phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

C20H17BrF2O5 — CID 89021058

IUPACphenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(C(Br)=C(F)F)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H17BrF2O5/c1-20(2,3)28-19(25)27-14-11-7-10-13(16(21)17(22)23)15(14)18(24)26-12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeySEEDROWLNJLKGI-UHFFFAOYSA-N
MW455.25 g/mol
LogP6.18
Rot. Bonds4

About phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 89021058) has the molecular formula C20H17BrF2O5 and a molecular weight of 455.25 g/mol. Its IUPAC name is phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

Compound Namephenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
PubChem CID89021058
Molecular FormulaC20H17BrF2O5
Molecular Weight455.25 g/mol
Exact Mass454.02
IUPAC Namephenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(C(Br)=C(F)F)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H17BrF2O5/c1-20(2,3)28-19(25)27-14-11-7-10-13(16(21)17(22)23)15(14)18(24)26-12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeySEEDROWLNJLKGI-UHFFFAOYSA-N
XLogP6.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.25
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 89021054
phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate
CID 88984396
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
4-[2-(1-adamantyloxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-2,6-diiodobenzenesulfonate
CID 177131308
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 167335852
phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 88581968
(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
CID 126660621
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
phenyl 2-acetyl-6-aminobenzoate
CID 58782447
phenyl 2-phenoxybenzoate
CID 2471273
[2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate
CID 141300571

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The IUPAC name of phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 89021058) is phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.
What is the SMILES notation for phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The canonical SMILES for phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is CC(C)(C)OC(=O)Oc1cccc(C(Br)=C(F)F)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The InChIKey is SEEDROWLNJLKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2O5/c1-20(2,3)28-19(25)27-14-11-7-10-13(16(21)17(22)23)15(14)18(24)26-12-8-5-4-6-9-12/h4-11H,1-3H3.
What are the key properties of phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 455.25 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 89021058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).