ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate

C17H23BrO3 — CID 125499935

IUPACethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC([C@](C)(O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H23BrO3/c1-3-21-16(19)12-4-6-13(7-5-12)17(2,20)14-8-10-15(18)11-9-14/h8-13,20H,3-7H2,1-2H3/t12?,13?,17-/m0/s1
InChIKeyAYHIDORKRSQEKM-FVKWTLKZSA-N
MW355.27 g/mol
LogP4.03
Rot. Bonds4

About ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate

ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate (PubChem CID 125499935) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate
PubChem CID125499935
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Nameethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC([C@](C)(O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H23BrO3/c1-3-21-16(19)12-4-6-13(7-5-12)17(2,20)14-8-10-15(18)11-9-14/h8-13,20H,3-7H2,1-2H3/t12?,13?,17-/m0/s1
InChIKeyAYHIDORKRSQEKM-FVKWTLKZSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate (CID 125499935) is ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC([C@](C)(O)c2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate?
The InChIKey is AYHIDORKRSQEKM-FVKWTLKZSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-3-21-16(19)12-4-6-13(7-5-12)17(2,20)14-8-10-15(18)11-9-14/h8-13,20H,3-7H2,1-2H3/t12?,13?,17-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate?
ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-(4-bromophenyl)-1-hydroxyethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 125499935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).