trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H17BrCl2O3 — CID 86739182

IUPACtrans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(-c2ccc(Br)o2)c1
InChIInChI=1S/C19H17BrCl2O3/c1-19(2)13(9-16(21)22)17(19)18(23)24-10-11-4-3-5-12(8-11)14-6-7-15(20)25-14/h3-9,13,17H,10H2,1-2H3/t13-,17-/m1/s1
InChIKeyHVMKXDLVZFHGNB-CXAGYDPISA-N
MW444.15 g/mol
LogP6.34
Rot. Bonds5

About trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 86739182) has the molecular formula C19H17BrCl2O3 and a molecular weight of 444.15 g/mol. Its IUPAC name is trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID86739182
Molecular FormulaC19H17BrCl2O3
Molecular Weight444.15 g/mol
Exact Mass441.97
IUPAC Nametrans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(-c2ccc(Br)o2)c1
InChIInChI=1S/C19H17BrCl2O3/c1-19(2)13(9-16(21)22)17(19)18(23)24-10-11-4-3-5-12(8-11)14-6-7-15(20)25-14/h3-9,13,17H,10H2,1-2H3/t13-,17-/m1/s1
InChIKeyHVMKXDLVZFHGNB-CXAGYDPISA-N
XLogP6.34
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.15
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 86739182) is trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(-c2ccc(Br)o2)c1.
What is the InChIKey of trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is HVMKXDLVZFHGNB-CXAGYDPISA-N. The full InChI is InChI=1S/C19H17BrCl2O3/c1-19(2)13(9-16(21)22)17(19)18(23)24-10-11-4-3-5-12(8-11)14-6-7-15(20)25-14/h3-9,13,17H,10H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 444.15 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[3-(5-bromofuran-2-yl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 86739182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).