ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate

C21H21BrO4 — CID 67991837

IUPACethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(O)(c2ccc(Br)cc2)CC1c1ccccc1
InChIInChI=1S/C21H21BrO4/c1-2-26-20(24)19-17(14-6-4-3-5-7-14)12-21(25,13-18(19)23)15-8-10-16(22)11-9-15/h3-11,17,19,25H,2,12-13H2,1H3
InChIKeyRJUKYQCPEXNWBP-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.96
Rot. Bonds4

About ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate

ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate (PubChem CID 67991837) has the molecular formula C21H21BrO4 and a molecular weight of 417.30 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
PubChem CID67991837
Molecular FormulaC21H21BrO4
Molecular Weight417.30 g/mol
Exact Mass416.06
IUPAC Nameethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(O)(c2ccc(Br)cc2)CC1c1ccccc1
InChIInChI=1S/C21H21BrO4/c1-2-26-20(24)19-17(14-6-4-3-5-7-14)12-21(25,13-18(19)23)15-8-10-16(22)11-9-15/h3-11,17,19,25H,2,12-13H2,1H3
InChIKeyRJUKYQCPEXNWBP-UHFFFAOYSA-N
XLogP3.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate (CID 67991837) is ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CC(O)(c2ccc(Br)cc2)CC1c1ccccc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
The InChIKey is RJUKYQCPEXNWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO4/c1-2-26-20(24)19-17(14-6-4-3-5-7-14)12-21(25,13-18(19)23)15-8-10-16(22)11-9-15/h3-11,17,19,25H,2,12-13H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate?
ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate has a molecular weight of 417.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-4-hydroxy-2-oxo-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 67991837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).