ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C21H19BrO3 — CID 2307993

IUPACethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H19BrO3/c1-2-25-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(22)11-9-14/h3-11,13,18,20H,2,12H2,1H3/t18-,20-/m0/s1
InChIKeyUKFQYKGFUXLGPQ-ICSRJNTNSA-N
MW399.28 g/mol
LogP4.77
Rot. Bonds4

About ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 2307993) has the molecular formula C21H19BrO3 and a molecular weight of 399.28 g/mol. Its IUPAC name is ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID2307993
Molecular FormulaC21H19BrO3
Molecular Weight399.28 g/mol
Exact Mass398.05
IUPAC Nameethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H19BrO3/c1-2-25-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(22)11-9-14/h3-11,13,18,20H,2,12H2,1H3/t18-,20-/m0/s1
InChIKeyUKFQYKGFUXLGPQ-ICSRJNTNSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 2307993) is ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is UKFQYKGFUXLGPQ-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H19BrO3/c1-2-25-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(22)11-9-14/h3-11,13,18,20H,2,12H2,1H3/t18-,20-/m0/s1.
What are the key properties of ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 399.28 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R)-4-(4-bromophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 2307993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).