[(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C24H24Br2O2 — CID 88694506

IUPAC[(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)[C@H]1C(=O)O[C@@H]1C[C@@H](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H24Br2O2/c1-24(2)19(14-21(25)26)22(24)23(27)28-20-13-16(12-15-8-4-3-5-9-15)17-10-6-7-11-18(17)20/h3-11,14,16,19-20,22H,12-13H2,1-2H3/t16-,19?,20-,22+/m1/s1
InChIKeyMXVBTJCIGZQIHT-PGKWEFBUSA-N
MW504.26 g/mol
LogP6.90
Rot. Bonds5

About [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 88694506) has the molecular formula C24H24Br2O2 and a molecular weight of 504.26 g/mol. Its IUPAC name is [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID88694506
Molecular FormulaC24H24Br2O2
Molecular Weight504.26 g/mol
Exact Mass502.01
IUPAC Name[(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)[C@H]1C(=O)O[C@@H]1C[C@@H](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H24Br2O2/c1-24(2)19(14-21(25)26)22(24)23(27)28-20-13-16(12-15-8-4-3-5-9-15)17-10-6-7-11-18(17)20/h3-11,14,16,19-20,22H,12-13H2,1-2H3/t16-,19?,20-,22+/m1/s1
InChIKeyMXVBTJCIGZQIHT-PGKWEFBUSA-N
XLogP6.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.26
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 88694506) is [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Br)Br)[C@H]1C(=O)O[C@@H]1C[C@@H](Cc2ccccc2)c2ccccc21.
What is the InChIKey of [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MXVBTJCIGZQIHT-PGKWEFBUSA-N. The full InChI is InChI=1S/C24H24Br2O2/c1-24(2)19(14-21(25)26)22(24)23(27)28-20-13-16(12-15-8-4-3-5-9-15)17-10-6-7-11-18(17)20/h3-11,14,16,19-20,22H,12-13H2,1-2H3/t16-,19?,20-,22+/m1/s1.
What are the key properties of [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 504.26 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88694506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).