2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate

C20H23BrF2O4 — CID 130265263

IUPAC2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate
SMILESC=C(C)[C@@H]1CC=C(C)C[C@H]1c1c(O)cc(C(F)(F)C(=O)OCCBr)cc1O
InChIInChI=1S/C20H23BrF2O4/c1-11(2)14-5-4-12(3)8-15(14)18-16(24)9-13(10-17(18)25)20(22,23)19(26)27-7-6-21/h4,9-10,14-15,24-25H,1,5-8H2,2-3H3/t14-,15+/m0/s1
InChIKeyGUPWBDVSBBSRRW-LSDHHAIUSA-N
MW445.30 g/mol
LogP5.14
Rot. Bonds6

About 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate

2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate (PubChem CID 130265263) has the molecular formula C20H23BrF2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate
PubChem CID130265263
Molecular FormulaC20H23BrF2O4
Molecular Weight445.30 g/mol
Exact Mass444.07
IUPAC Name2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate
SMILESC=C(C)[C@@H]1CC=C(C)C[C@H]1c1c(O)cc(C(F)(F)C(=O)OCCBr)cc1O
InChIInChI=1S/C20H23BrF2O4/c1-11(2)14-5-4-12(3)8-15(14)18-16(24)9-13(10-17(18)25)20(22,23)19(26)27-7-6-21/h4,9-10,14-15,24-25H,1,5-8H2,2-3H3/t14-,15+/m0/s1
InChIKeyGUPWBDVSBBSRRW-LSDHHAIUSA-N
XLogP5.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
CID 118620635
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol
CID 139494847
4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol
CID 165122462
5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
CID 118620336
N-[2-[2-[2-[2-[2-[2-[2-[2-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)-6-pentylbenzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)-6-pentylbenzamide
CID 159357885
3-nitrooxypropyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2,2-difluoroacetate
CID 118620473
3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide
CID 156672787
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol
CID 158923427
ethyl 2-methyl-2-(3-methylcyclopent-3-en-1-yl)propanoate
CID 58645301
diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate?
The IUPAC name of 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate (CID 130265263) is 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate.
What is the SMILES notation for 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate?
The canonical SMILES for 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate is C=C(C)[C@@H]1CC=C(C)C[C@H]1c1c(O)cc(C(F)(F)C(=O)OCCBr)cc1O.
What is the InChIKey of 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate?
The InChIKey is GUPWBDVSBBSRRW-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H23BrF2O4/c1-11(2)14-5-4-12(3)8-15(14)18-16(24)9-13(10-17(18)25)20(22,23)19(26)27-7-6-21/h4,9-10,14-15,24-25H,1,5-8H2,2-3H3/t14-,15+/m0/s1.
What are the key properties of 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate?
2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate has a molecular weight of 445.30 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 2-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 130265263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).