cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C20H18Br2O3 — CID 54340914

IUPACcis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)Oc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H18Br2O3/c1-20(2)16(12-17(21)22)18(20)19(23)25-15-10-6-9-14(11-15)24-13-7-4-3-5-8-13/h3-12,16,18H,1-2H3/t16-,18+/m1/s1
InChIKeyTYWUUKLNKHPVRN-AEFFLSMTSA-N
MW466.17 g/mol
LogP6.29
Rot. Bonds5

About cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54340914) has the molecular formula C20H18Br2O3 and a molecular weight of 466.17 g/mol. Its IUPAC name is cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54340914
Molecular FormulaC20H18Br2O3
Molecular Weight466.17 g/mol
Exact Mass463.96
IUPAC Namecis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)Oc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H18Br2O3/c1-20(2)16(12-17(21)22)18(20)19(23)25-15-10-6-9-14(11-15)24-13-7-4-3-5-8-13/h3-12,16,18H,1-2H3/t16-,18+/m1/s1
InChIKeyTYWUUKLNKHPVRN-AEFFLSMTSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.17
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12855373
sodium;hydride;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 172999698
cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 27210138
trans-[cyano-(4-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 6432598
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54142354
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511
1-[3-(2-fluorophenoxy)phenyl]prop-2-enyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89179635
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
[(R)-cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70479926
2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 54370027

Frequently Asked Questions

What is the IUPAC name of cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54340914) is cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Br)Br)[C@H]1C(=O)Oc1cccc(Oc2ccccc2)c1.
What is the InChIKey of cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is TYWUUKLNKHPVRN-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H18Br2O3/c1-20(2)16(12-17(21)22)18(20)19(23)25-15-10-6-9-14(11-15)24-13-7-4-3-5-8-13/h3-12,16,18H,1-2H3/t16-,18+/m1/s1.
What are the key properties of cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 466.17 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3-phenoxyphenyl) (1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54340914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).