ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate

C18H17BrO2 — CID 90209349

IUPACethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO2/c1-2-21-18(20)17-15(12-6-4-3-5-7-12)16(17)13-8-10-14(19)11-9-13/h3-11,15-17H,2H2,1H3/t15-,16-,17-/m1/s1
InChIKeyIQPKHVXFWLYFAB-BRWVUGGUSA-N
MW345.24 g/mol
LogP4.51
Rot. Bonds4

About ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate

ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate (PubChem CID 90209349) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
PubChem CID90209349
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Nameethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H17BrO2/c1-2-21-18(20)17-15(12-6-4-3-5-7-12)16(17)13-8-10-14(19)11-9-13/h3-11,15-17H,2H2,1H3/t15-,16-,17-/m1/s1
InChIKeyIQPKHVXFWLYFAB-BRWVUGGUSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate (CID 90209349) is ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate?
The InChIKey is IQPKHVXFWLYFAB-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-2-21-18(20)17-15(12-6-4-3-5-7-12)16(17)13-8-10-14(19)11-9-13/h3-11,15-17H,2H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate has a molecular weight of 345.24 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 90209349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).