[(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate

C23H21Br2NO4 — CID 139635745

IUPAC[(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1C(Br)C(=O)CBr
InChIInChI=1S/C23H21Br2NO4/c1-23(2)19(21(25)17(27)12-24)20(23)22(28)30-18(13-26)14-7-6-10-16(11-14)29-15-8-4-3-5-9-15/h3-11,18-21H,12H2,1-2H3/t18-,19?,20?,21?/m1/s1
InChIKeyXWMCJRDFLFIJQL-YXOXRFPUSA-N
MW535.23 g/mol
LogP5.59
Rot. Bonds8

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

[(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 139635745) has the molecular formula C23H21Br2NO4 and a molecular weight of 535.23 g/mol. Its IUPAC name is [(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID139635745
Molecular FormulaC23H21Br2NO4
Molecular Weight535.23 g/mol
Exact Mass532.98
IUPAC Name[(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1C(Br)C(=O)CBr
InChIInChI=1S/C23H21Br2NO4/c1-23(2)19(21(25)17(27)12-24)20(23)22(28)30-18(13-26)14-7-6-10-16(11-14)29-15-8-4-3-5-9-15/h3-11,18-21H,12H2,1-2H3/t18-,19?,20?,21?/m1/s1
InChIKeyXWMCJRDFLFIJQL-YXOXRFPUSA-N
XLogP5.59
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.23
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 118041385
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 57258683
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,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
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901015
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12901016

Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 139635745) is [(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1C(Br)C(=O)CBr.
What is the InChIKey of [(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is XWMCJRDFLFIJQL-YXOXRFPUSA-N. The full InChI is InChI=1S/C23H21Br2NO4/c1-23(2)19(21(25)17(27)12-24)20(23)22(28)30-18(13-26)14-7-6-10-16(11-14)29-15-8-4-3-5-9-15/h3-11,18-21H,12H2,1-2H3/t18-,19?,20?,21?/m1/s1.
What are the key properties of [(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate?
[(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 535.23 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-(3-phenoxyphenyl)methyl] 3-(1,3-dibromo-2-oxopropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 139635745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).