(2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one

C20H19BrO3 — CID 9042212

IUPAC(2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC[C@@H](c3ccccc3)C2=O)cc(Br)c1O
InChIInChI=1S/C20H19BrO3/c1-24-18-12-13(11-17(21)20(18)23)10-15-8-5-9-16(19(15)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,23H,5,8-9H2,1H3/b15-10+/t16-/m0/s1
InChIKeyFEBSSOKADMHKBK-KMPOOHAWSA-N
MW387.27 g/mol
LogP5.08
Rot. Bonds3

About (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one

(2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one (PubChem CID 9042212) has the molecular formula C20H19BrO3 and a molecular weight of 387.27 g/mol. Its IUPAC name is (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one
PubChem CID9042212
Molecular FormulaC20H19BrO3
Molecular Weight387.27 g/mol
Exact Mass386.05
IUPAC Name(2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC[C@@H](c3ccccc3)C2=O)cc(Br)c1O
InChIInChI=1S/C20H19BrO3/c1-24-18-12-13(11-17(21)20(18)23)10-15-8-5-9-16(19(15)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,23H,5,8-9H2,1H3/b15-10+/t16-/m0/s1
InChIKeyFEBSSOKADMHKBK-KMPOOHAWSA-N
XLogP5.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one?
The IUPAC name of (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one (CID 9042212) is (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one.
What is the SMILES notation for (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one?
The canonical SMILES for (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one is COc1cc(/C=C2\CCC[C@@H](c3ccccc3)C2=O)cc(Br)c1O.
What is the InChIKey of (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one?
The InChIKey is FEBSSOKADMHKBK-KMPOOHAWSA-N. The full InChI is InChI=1S/C20H19BrO3/c1-24-18-12-13(11-17(21)20(18)23)10-15-8-5-9-16(19(15)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,23H,5,8-9H2,1H3/b15-10+/t16-/m0/s1.
What are the key properties of (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one?
(2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one has a molecular weight of 387.27 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one is sourced from PubChem (CID 9042212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).