cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H21Br2NO3 — CID 118041385

IUPACcis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](CC(Br)Br)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H21Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,17-20H,12H2,1-2H3/t17-,18?,20+/m0/s1
InChIKeyWGZYHSKZOYHGHU-NKUTVCTDSA-N
MW507.22 g/mol
LogP6.36
Rot. Bonds7

About cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 118041385) has the molecular formula C22H21Br2NO3 and a molecular weight of 507.22 g/mol. Its IUPAC name is cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID118041385
Molecular FormulaC22H21Br2NO3
Molecular Weight507.22 g/mol
Exact Mass504.99
IUPAC Namecis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@@H](CC(Br)Br)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H21Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,17-20H,12H2,1-2H3/t17-,18?,20+/m0/s1
InChIKeyWGZYHSKZOYHGHU-NKUTVCTDSA-N
XLogP6.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.22
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140550025
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901016
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901015
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[(1S)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylate
CID 124596611
[(S)-cyano-(3-phenoxyphenyl)methyl] (3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 70593459
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 87601636
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
[(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139635745

Frequently Asked Questions

What is the IUPAC name of cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 118041385) is cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@@H](CC(Br)Br)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WGZYHSKZOYHGHU-NKUTVCTDSA-N. The full InChI is InChI=1S/C22H21Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,17-20H,12H2,1-2H3/t17-,18?,20+/m0/s1.
What are the key properties of cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 507.22 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 118041385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).